(3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine

C17H31N — CID 139317585

IUPAC(3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine
SMILESC=C(C)C[C@H](C)C(=C)NCC1(CC)CCCCC1
InChIInChI=1S/C17H31N/c1-6-17(10-8-7-9-11-17)13-18-16(5)15(4)12-14(2)3/h15,18H,2,5-13H2,1,3-4H3/t15-/m0/s1
InChIKeyZUGFUOMDFKGAAT-HNNXBMFYSA-N
MW249.44 g/mol
LogP5.05
Rot. Bonds7

About (3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine

(3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine (PubChem CID 139317585) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is (3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine.

Molecular Properties

Compound Name(3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine
PubChem CID139317585
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name(3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine
SMILESC=C(C)C[C@H](C)C(=C)NCC1(CC)CCCCC1
InChIInChI=1S/C17H31N/c1-6-17(10-8-7-9-11-17)13-18-16(5)15(4)12-14(2)3/h15,18H,2,5-13H2,1,3-4H3/t15-/m0/s1
InChIKeyZUGFUOMDFKGAAT-HNNXBMFYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorobut-3-enyl)-4,4,7,8-tetramethylnon-1-en-2-amine
CID 126559121
N-ethyl-3-(4-fluoro-4-methylcyclohexyl)prop-1-en-2-amine
CID 138459920
2-fluoro-3,3,14-trimethyl-N-[(E)-2-methylhex-3-en-3-yl]pentadec-14-en-1-amine
CID 169875938
2-fluoro-3,3,10-trimethyl-N-(3-methylbut-1-en-2-yl)undec-10-en-1-amine
CID 169881078
N-(3-cyclohexylpropyl)-11-fluoroundec-1-en-2-amine
CID 169971563
2-fluoro-3,11-dimethyl-N-(3-methylbut-1-en-2-yl)-10-methylidenedodecan-1-amine
CID 174252655
N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine
CID 142110250
3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine
CID 144692188
N-(2,5-dimethylhex-1-en-3-yl)-4,4-dimethylhex-1-en-2-amine
CID 58185963
N-[1-(4-methylcyclohexyl)ethenyl]propan-2-amine
CID 58450015
N-(cyclohexylmethyl)-3-methylbut-1-en-2-amine
CID 58450042
N-(1-cyclopropylethenyl)-4-(2,2-dimethylpropyl)cyclohexan-1-amine
CID 58476300

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine?
The IUPAC name of (3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine (CID 139317585) is (3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine.
What is the SMILES notation for (3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine?
The canonical SMILES for (3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine is C=C(C)C[C@H](C)C(=C)NCC1(CC)CCCCC1.
What is the InChIKey of (3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine?
The InChIKey is ZUGFUOMDFKGAAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H31N/c1-6-17(10-8-7-9-11-17)13-18-16(5)15(4)12-14(2)3/h15,18H,2,5-13H2,1,3-4H3/t15-/m0/s1.
What are the key properties of (3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine?
(3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine has a molecular weight of 249.44 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1-ethylcyclohexyl)methyl]-3,5-dimethylhexa-1,5-dien-2-amine is sourced from PubChem (CID 139317585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).