(2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane

C84H191F2NO3 — CID 159684174

IUPAC(2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane
SMILESCC1CC(C)C1.CCC(C)(C)C.CCC(C)(F)F.CCC(C)C.CCC(C)C(C)C.CCC(C)CC.CCC1(C)CC1.CCCC(C)C.CCCCC.CCO[C@@H](C)CC.CC[C@H](C)C(C)C.CC[C@H](C)N.CC[C@H](C)O.CC[C@H](C)OC.C[C@@H]1CCC[C@@H]1C
InChIInChI=1S/C7H14.2C7H16.C6H14O.2C6H12.3C6H14.C5H12O.2C5H12.C4H8F2.C4H11N.C4H10O/c1-6-4-3-5-7(6)2;2*1-5-7(4)6(2)3;1-4-6(3)7-5-2;1-5-3-6(2)4-5;1-3-6(2)4-5-6;1-5-6(2,3)4;1-4-5-6(2)3;1-4-6(3)5-2;1-4-5(2)6-3;1-4-5(2)3;1-3-5-4-2;1-3-4(2,5)6;2*1-3-4(2)5/h6-7H,3-5H2,1-2H3;2*6-7H,5H2,1-4H3;6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3;3-5H2,1-2H3;5H2,1-4H3;2*6H,4-5H2,1-3H3;5H,4H2,1-3H3;5H,4H2,1-3H3;3-5H2,1-2H3;3H2,1-2H3;4H,3,5H2,1-2H3;4-5H,3H2,1-2H3/t6-,7+;7-;;6-;;;;;;5-;;;;2*4-/m.0.0.....0...00/s1
InChIKeyMVORISQVDHZHBS-AOSPLGCJSA-N
MW1301.45 g/mol
LogP30.47
Rot. Bonds20

About (2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane

(2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane (PubChem CID 159684174) has the molecular formula C84H191F2NO3 and a molecular weight of 1301.45 g/mol. Its IUPAC name is (2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane.

Molecular Properties

Compound Name(2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane
PubChem CID159684174
Molecular FormulaC84H191F2NO3
Molecular Weight1301.45 g/mol
Exact Mass1300.48
IUPAC Name(2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane
SMILESCC1CC(C)C1.CCC(C)(C)C.CCC(C)(F)F.CCC(C)C.CCC(C)C(C)C.CCC(C)CC.CCC1(C)CC1.CCCC(C)C.CCCCC.CCO[C@@H](C)CC.CC[C@H](C)C(C)C.CC[C@H](C)N.CC[C@H](C)O.CC[C@H](C)OC.C[C@@H]1CCC[C@@H]1C
InChIInChI=1S/C7H14.2C7H16.C6H14O.2C6H12.3C6H14.C5H12O.2C5H12.C4H8F2.C4H11N.C4H10O/c1-6-4-3-5-7(6)2;2*1-5-7(4)6(2)3;1-4-6(3)7-5-2;1-5-3-6(2)4-5;1-3-6(2)4-5-6;1-5-6(2,3)4;1-4-5-6(2)3;1-4-6(3)5-2;1-4-5(2)6-3;1-4-5(2)3;1-3-5-4-2;1-3-4(2,5)6;2*1-3-4(2)5/h6-7H,3-5H2,1-2H3;2*6-7H,5H2,1-4H3;6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3;3-5H2,1-2H3;5H2,1-4H3;2*6H,4-5H2,1-3H3;5H,4H2,1-3H3;5H,4H2,1-3H3;3-5H2,1-2H3;3H2,1-2H3;4H,3,5H2,1-2H3;4-5H,3H2,1-2H3/t6-,7+;7-;;6-;;;;;;5-;;;;2*4-/m.0.0.....0...00/s1
InChIKeyMVORISQVDHZHBS-AOSPLGCJSA-N
XLogP30.47
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001301.45
LogP ≤ 530.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane with MolForge

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Related Compounds

2,2-dimethylbutane;(1R)-1,2-dimethylcyclopentane;bis(2-methylpentane);3-methylpentane;1,1,2,3,3-pentamethylcyclopentane;propylcyclopropane;1,2,3-trimethylcyclopentane;1,2,4-trimethylcyclopentane;(2R)-1,1,2-trimethylcyclopentane
CID 159734682
(1R)-1,2-dimethylcyclopentane;(3R)-1,3-dimethylcyclopentane;2,2-dimethylpentane;bis(2,3-dimethylpentane);bis(3,3-dimethylpentane);3-ethylpentane;methylcyclohexane;bis(3-methylhexane);bis(2,2,3-trimethylbutane)
CID 158686402
(1R)-1,2-dimethylcyclopentane;bis(2,3-dimethylpentane);bis(3,3-dimethylpentane);3-ethylpentane;methylcyclohexane;3-methylhexane;bis(2,2,3-trimethylbutane)
CID 163993832
butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane
CID 160670353
2,2-dimethylbutane;(1R)-1,2-dimethylcyclopentane;methylcyclohexane;bis(2-methylpentane);3-methylpentane;1,1,2,3,3-pentamethylcyclopentane;propylcyclopropane;1,2,3-trimethylcyclopentane;1,2,4-trimethylcyclopentane;(2R)-1,1,2-trimethylcyclopentane
CID 158361454
butane;2,2-dimethylbutane;(1R)-1,2-dimethylcyclopentane;2,2-dimethylpropane;ethane;ethylcyclobutane;ethylcyclopropane;methane;bis(2-methylbutane);methylcyclobutane;methylcyclopentane;methylcyclopropane;2-methylpropane;pentane;propane
CID 162066878
butane;2,2-dimethylbutane;3,3-dimethylpentane;ethane;2-methylbutane;3-methylpentane;2-methylpropane;1,1,3,3,5-pentamethylcyclohexane;propane;2,2,3-trimethylbutane;1,1,4-trimethylcyclohexane;2,3,4-trimethylpentane
CID 162094809
2,5-dimethylhexane;bis(2,2-dimethylpentane);2,4-dimethylpentane;(3S)-2,3-dimethylpentane;heptane;methylcyclopentane;2-methylhexane;3-methylhexane;(3R)-3-methylhexane;2,2,3-trimethylbutane
CID 158558499
2,2-dideuterio-3,3-dimethylbutane;2,2-dimethylbutane;2,2-dimethylpentane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(4S)-1,4-dimethyl-2-(trifluoromethyl)cyclopentane;2-methylpentane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methylpentane;1,2,3-trimethylcyclopentane
CID 158320647
(2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;methane;bis(2-methylhexane);(3R)-3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane
CID 159815001
(2R)-1,2-dimethylcyclohexane;2,2-dimethylpentane;3-ethylpentane;heptane;bis(2-methylhexane);3-methylhexane;propan-2-ylcyclobutane;propan-2-ylcyclopentane;1,1,4-trimethylcyclohexane;1,2,3-trimethylcyclohexane
CID 159141613
2,2-dimethylbutane;2,3-dimethylpentane;methane;bis(2-methylbutane)
CID 158330539

Frequently Asked Questions

What is the IUPAC name of (2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane?
The IUPAC name of (2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane (CID 159684174) is (2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane.
What is the SMILES notation for (2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane?
The canonical SMILES for (2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane is CC1CC(C)C1.CCC(C)(C)C.CCC(C)(F)F.CCC(C)C.CCC(C)C(C)C.CCC(C)CC.CCC1(C)CC1.CCCC(C)C.CCCCC.CCO[C@@H](C)CC.CC[C@H](C)C(C)C.CC[C@H](C)N.CC[C@H](C)O.CC[C@H](C)OC.C[C@@H]1CCC[C@@H]1C.
What is the InChIKey of (2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane?
The InChIKey is MVORISQVDHZHBS-AOSPLGCJSA-N. The full InChI is InChI=1S/C7H14.2C7H16.C6H14O.2C6H12.3C6H14.C5H12O.2C5H12.C4H8F2.C4H11N.C4H10O/c1-6-4-3-5-7(6)2;2*1-5-7(4)6(2)3;1-4-6(3)7-5-2;1-5-3-6(2)4-5;1-3-6(2)4-5-6;1-5-6(2,3)4;1-4-5-6(2)3;1-4-6(3)5-2;1-4-5(2)6-3;1-4-5(2)3;1-3-5-4-2;1-3-4(2,5)6;2*1-3-4(2)5/h6-7H,3-5H2,1-2H3;2*6-7H,5H2,1-4H3;6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3;3-5H2,1-2H3;5H2,1-4H3;2*6H,4-5H2,1-3H3;5H,4H2,1-3H3;5H,4H2,1-3H3;3-5H2,1-2H3;3H2,1-2H3;4H,3,5H2,1-2H3;4-5H,3H2,1-2H3/t6-,7+;7-;;6-;;;;;;5-;;;;2*4-/m.0.0.....0...00/s1.
What are the key properties of (2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane?
(2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane has a molecular weight of 1301.45 g/mol, XLogP of 30.47, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-butan-2-amine;(2S)-butan-2-ol;cis-(1R,2S)-1,2-dimethylcyclopentane;2,2-difluorobutane;2,2-dimethylbutane;1,3-dimethylcyclobutane;2,3-dimethylpentane;(3S)-2,3-dimethylpentane;(2S)-2-ethoxybutane;1-ethyl-1-methylcyclopropane;(2S)-2-methoxybutane;2-methylbutane;2-methylpentane;3-methylpentane;pentane is sourced from PubChem (CID 159684174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).