N-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine

C20H35N — CID 143682887

IUPACN-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine
SMILESC=C(CC1CC(CCCC)[C@@](C)(CC)C1)C(=C)/N=C/CC
InChIInChI=1S/C20H35N/c1-7-10-11-19-14-18(15-20(19,6)9-3)13-16(4)17(5)21-12-8-2/h12,18-19H,4-5,7-11,13-15H2,1-3,6H3/b21-12+/t18?,19?,20-/m0/s1
InChIKeyPHTXHBCIIFVGQK-UROBGUGASA-N
MW289.51 g/mol
LogP6.56
Rot. Bonds9

About N-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine

N-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine (PubChem CID 143682887) has the molecular formula C20H35N and a molecular weight of 289.51 g/mol. Its IUPAC name is N-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine.

Molecular Properties

Compound NameN-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine
PubChem CID143682887
Molecular FormulaC20H35N
Molecular Weight289.51 g/mol
Exact Mass289.28
IUPAC NameN-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine
SMILESC=C(CC1CC(CCCC)[C@@](C)(CC)C1)C(=C)/N=C/CC
InChIInChI=1S/C20H35N/c1-7-10-11-19-14-18(15-20(19,6)9-3)13-16(4)17(5)21-12-8-2/h12,18-19H,4-5,7-11,13-15H2,1-3,6H3/b21-12+/t18?,19?,20-/m0/s1
InChIKeyPHTXHBCIIFVGQK-UROBGUGASA-N
XLogP6.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.51
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine with MolForge

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Related Compounds

1-ethyl-1-methyl-2-propylcyclopropane
CID 72514753
1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
2-butyl-1-methyl-1-nitrosocyclopropane
CID 88564371
1,3-diethylcyclopentane
CID 530396
2-(2-ethyl-2-methylcyclopropyl)ethanol
CID 72514759
trans-(1R,5S)-5-amino-3-butyl-2,2-dimethylcyclopentan-1-ol
CID 166652255
1-butyl-4-ethylcyclohexane;methane
CID 145295190
4-[2-(4-butylcyclohexyl)ethyl]-1-(3,5-difluorophenyl)cyclohexan-1-ol
CID 23169438
(3R,5S)-3-butyl-2,2,5-trimethylpyrrolidine
CID 11052065
2-butyl-4-ethyl-1-propylcyclohexane
CID 123402768
(2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde
CID 131231505
[(1R,3S)-3-butylcyclopentyl]methanamine
CID 70345503

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine?
The IUPAC name of N-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine (CID 143682887) is N-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine.
What is the SMILES notation for N-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine?
The canonical SMILES for N-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine is C=C(CC1CC(CCCC)[C@@](C)(CC)C1)C(=C)/N=C/CC.
What is the InChIKey of N-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine?
The InChIKey is PHTXHBCIIFVGQK-UROBGUGASA-N. The full InChI is InChI=1S/C20H35N/c1-7-10-11-19-14-18(15-20(19,6)9-3)13-16(4)17(5)21-12-8-2/h12,18-19H,4-5,7-11,13-15H2,1-3,6H3/b21-12+/t18?,19?,20-/m0/s1.
What are the key properties of N-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine?
N-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine has a molecular weight of 289.51 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-4-butyl-3-ethyl-3-methylcyclopentyl]methyl]buta-1,3-dien-2-yl]propan-1-imine is sourced from PubChem (CID 143682887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).