2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane

C27H53FN2 — CID 142304975

IUPAC2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane
SMILESC=C(NCC(CC)CCC)C(=C)C(C)NC(=C)C(CCC)CCC.CCC(C)(C)F
InChIInChI=1S/C22H42N2.C5H11F/c1-9-13-21(12-4)16-23-18(6)17(5)19(7)24-20(8)22(14-10-2)15-11-3;1-4-5(2,3)6/h19,21-24H,5-6,8-16H2,1-4,7H3;4H2,1-3H3
InChIKeyKPWBFNFHMIZDDD-UHFFFAOYSA-N
MW424.73 g/mol
LogP8.32
Rot. Bonds16

About 2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane

2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane (PubChem CID 142304975) has the molecular formula C27H53FN2 and a molecular weight of 424.73 g/mol. Its IUPAC name is 2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane.

Molecular Properties

Compound Name2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane
PubChem CID142304975
Molecular FormulaC27H53FN2
Molecular Weight424.73 g/mol
Exact Mass424.42
IUPAC Name2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane
SMILESC=C(NCC(CC)CCC)C(=C)C(C)NC(=C)C(CCC)CCC.CCC(C)(C)F
InChIInChI=1S/C22H42N2.C5H11F/c1-9-13-21(12-4)16-23-18(6)17(5)19(7)24-20(8)22(14-10-2)15-11-3;1-4-5(2,3)6/h19,21-24H,5-6,8-16H2,1-4,7H3;4H2,1-3H3
InChIKeyKPWBFNFHMIZDDD-UHFFFAOYSA-N
XLogP8.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.73
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
3-(cyclobuten-1-yl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine
CID 134321570
5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine
CID 135276332
7,7-difluoro-4-methyl-3-methylidene-N-prop-2-enyloct-1-en-2-amine;3-methylbut-1-ene
CID 143142075
(E)-5-ethyl-6-N-[(E)-3-ethyl-4-fluorohex-2-en-2-yl]-1-N,2-dimethylhept-1-ene-1,6-diamine
CID 146514744
N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine
CID 146578963
(Z)-5-N-[(E)-2-(2-ethylcyclopropyl)prop-1-enyl]-1-fluoro-2-methyl-1-N-(2-methylidenebutyl)hex-1-ene-1,5-diamine
CID 155394160
2-N-[3-(1-fluoropentan-2-ylamino)but-3-en-2-yl]-5-methylhex-1-ene-2,3-diamine
CID 155442418
(2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine
CID 163915815
2-fluoro-3,3,10-trimethyl-N-(3-methylbut-1-en-2-yl)undec-10-en-1-amine
CID 169881078
2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine
CID 170005542
(5Z)-4-[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]-7-N-[(3Z)-6-fluorohexa-1,3-dien-2-yl]-1-N,5-dimethyl-6-prop-1-en-2-ylocta-5,7-diene-1,7-diamine
CID 173958548

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane?
The IUPAC name of 2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane (CID 142304975) is 2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane.
What is the SMILES notation for 2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane?
The canonical SMILES for 2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane is C=C(NCC(CC)CCC)C(=C)C(C)NC(=C)C(CCC)CCC.CCC(C)(C)F.
What is the InChIKey of 2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane?
The InChIKey is KPWBFNFHMIZDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2.C5H11F/c1-9-13-21(12-4)16-23-18(6)17(5)19(7)24-20(8)22(14-10-2)15-11-3;1-4-5(2,3)6/h19,21-24H,5-6,8-16H2,1-4,7H3;4H2,1-3H3.
What are the key properties of 2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane?
2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane has a molecular weight of 424.73 g/mol, XLogP of 8.32, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethylpentyl)-3-methylidene-4-N-(3-propylhex-1-en-2-yl)pent-1-ene-2,4-diamine;2-fluoro-2-methylbutane is sourced from PubChem (CID 142304975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).