(8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine

C27H50N2 — CID 129074760

IUPAC(8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine
SMILESCCCCCCCN(C1CCCCC1)C1C(C)C(CCCC)=N[C@H]2CCCCC12
InChIInChI=1S/C27H50N2/c1-4-6-8-9-15-21-29(23-16-11-10-12-17-23)27-22(3)25(19-7-5-2)28-26-20-14-13-18-24(26)27/h22-24,26-27H,4-21H2,1-3H3/t22?,24?,26-,27?/m0/s1
InChIKeyFPINSQWNJPUOQH-HJEMJIKGSA-N
MW402.71 g/mol
LogP7.80
Rot. Bonds11

About (8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine

(8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine (PubChem CID 129074760) has the molecular formula C27H50N2 and a molecular weight of 402.71 g/mol. Its IUPAC name is (8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine.

Molecular Properties

Compound Name(8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine
PubChem CID129074760
Molecular FormulaC27H50N2
Molecular Weight402.71 g/mol
Exact Mass402.40
IUPAC Name(8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine
SMILESCCCCCCCN(C1CCCCC1)C1C(C)C(CCCC)=N[C@H]2CCCCC12
InChIInChI=1S/C27H50N2/c1-4-6-8-9-15-21-29(23-16-11-10-12-17-23)27-22(3)25(19-7-5-2)28-26-20-14-13-18-24(26)27/h22-24,26-27H,4-21H2,1-3H3/t22?,24?,26-,27?/m0/s1
InChIKeyFPINSQWNJPUOQH-HJEMJIKGSA-N
XLogP7.80
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-N-hexadecylcyclohexanamine
CID 20533826
N-cyclohexyl-N-octadecylcyclohexanamine
CID 154102011
N-cyclopropyl-N-pentylcyclopropanamine
CID 91246836
1,1-dicyclohexyl-2,2-dihexylhydrazine
CID 57459761
N,N-dimethylcyclohexanamine;N-methyl-N-tridecyltridecan-1-amine
CID 159993444
1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one
CID 177429349
N'-cyclohexyl-N'-hexylethane-1,2-diamine
CID 63760462
N'-cyclohexyl-N'-heptylpropane-1,3-diamine
CID 43137640
N-(6-chlorohexyl)-N-cyclohexylcyclohexanamine
CID 63446738
2-[butyl(cyclopropyl)amino]cyclododecan-1-ol
CID 63472104
cyclohexyl(tetradecyl)carbamodithioic acid
CID 175279642
N-methyl-N-pentylcyclobutanamine
CID 142562644

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine?
The IUPAC name of (8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine (CID 129074760) is (8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine.
What is the SMILES notation for (8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine?
The canonical SMILES for (8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine is CCCCCCCN(C1CCCCC1)C1C(C)C(CCCC)=N[C@H]2CCCCC12.
What is the InChIKey of (8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine?
The InChIKey is FPINSQWNJPUOQH-HJEMJIKGSA-N. The full InChI is InChI=1S/C27H50N2/c1-4-6-8-9-15-21-29(23-16-11-10-12-17-23)27-22(3)25(19-7-5-2)28-26-20-14-13-18-24(26)27/h22-24,26-27H,4-21H2,1-3H3/t22?,24?,26-,27?/m0/s1.
What are the key properties of (8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine?
(8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine has a molecular weight of 402.71 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine is sourced from PubChem (CID 129074760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).