(E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen

C12H29NO — CID 178063295

IUPAC(E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen
SMILESC.C/C=C(/OCC(CC)CC)[C@H](C)N.[H][H]
InChIInChI=1S/C11H23NO.CH4.H2/c1-5-10(6-2)8-13-11(7-3)9(4)12;;/h7,9-10H,5-6,8,12H2,1-4H3;1H4;1H/b11-7+;;/t9-;;/m0../s1
InChIKeyUNFLFMHCKIAVFB-BJDNOSHRSA-N
MW203.37 g/mol
LogP3.57
Rot. Bonds6

About (E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen

(E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen (PubChem CID 178063295) has the molecular formula C12H29NO and a molecular weight of 203.37 g/mol. Its IUPAC name is (E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen.

Molecular Properties

Compound Name(E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen
PubChem CID178063295
Molecular FormulaC12H29NO
Molecular Weight203.37 g/mol
Exact Mass203.22
IUPAC Name(E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen
SMILESC.C/C=C(/OCC(CC)CC)[C@H](C)N.[H][H]
InChIInChI=1S/C11H23NO.CH4.H2/c1-5-10(6-2)8-13-11(7-3)9(4)12;;/h7,9-10H,5-6,8,12H2,1-4H3;1H4;1H/b11-7+;;/t9-;;/m0../s1
InChIKeyUNFLFMHCKIAVFB-BJDNOSHRSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-Butoxy-4-fluoro-6-methylcyclohexa-2,4-dien-1-amine
CID 68244552
(1R)-1-(2,3-dimethyl-2,3-dihydrofuran-5-yl)-2-methylpropan-1-amine
CID 89017377
(1R)-2-methyl-1-(2-methyl-2,3-dihydrofuran-5-yl)propan-1-amine
CID 89017392
6-(1-aminoethyl)-2-methyl-3,4-dihydro-2H-pyran-3-amine
CID 123788725
(Z)-2-methyl-4-prop-1-en-2-yloxyhex-4-en-3-amine
CID 142180393
(1R)-2,2-dimethyl-1-(3-methyl-2,3-dihydrofuran-5-yl)propan-1-amine
CID 142180522
(Z)-4-ethoxy-2-methylhex-4-en-3-amine
CID 142810073
(Z,3R)-4-ethoxyhex-4-en-3-amine
CID 142810338
ethane;(Z,3R)-4-ethenoxy-7-methylnon-4-en-3-amine
CID 142856850
[(2R,3R)-2,3-dimethyl-3,4-dihydro-2H-pyran-6-yl]methanamine
CID 144712353
(2S)-3-(2-ethylbutoxy)but-3-en-2-amine
CID 147663450
(Z,2R)-4,5-dimethyl-3-[(Z)-pent-2-en-2-yl]oxyhex-3-en-2-amine
CID 155349088

Frequently Asked Questions

What is the IUPAC name of (E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen?
The IUPAC name of (E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen (CID 178063295) is (E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen.
What is the SMILES notation for (E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen?
The canonical SMILES for (E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen is C.C/C=C(/OCC(CC)CC)[C@H](C)N.[H][H].
What is the InChIKey of (E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen?
The InChIKey is UNFLFMHCKIAVFB-BJDNOSHRSA-N. The full InChI is InChI=1S/C11H23NO.CH4.H2/c1-5-10(6-2)8-13-11(7-3)9(4)12;;/h7,9-10H,5-6,8,12H2,1-4H3;1H4;1H/b11-7+;;/t9-;;/m0../s1.
What are the key properties of (E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen?
(E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen has a molecular weight of 203.37 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-3-(2-ethylbutoxy)pent-3-en-2-amine;methane;molecular hydrogen is sourced from PubChem (CID 178063295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).