N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine

C18H28ClN — CID 81030568

IUPACN-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)(C)CC1c1cccc(Cl)c1
InChIInChI=1S/C18H28ClN/c1-4-10-20-13-15-8-9-18(2,3)12-17(15)14-6-5-7-16(19)11-14/h5-7,11,15,17,20H,4,8-10,12-13H2,1-3H3
InChIKeyFVNOLKBOECXHGK-UHFFFAOYSA-N
MW293.88 g/mol
LogP5.25
Rot. Bonds5

About N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine

N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine (PubChem CID 81030568) has the molecular formula C18H28ClN and a molecular weight of 293.88 g/mol. Its IUPAC name is N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
PubChem CID81030568
Molecular FormulaC18H28ClN
Molecular Weight293.88 g/mol
Exact Mass293.19
IUPAC NameN-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)(C)CC1c1cccc(Cl)c1
InChIInChI=1S/C18H28ClN/c1-4-10-20-13-15-8-9-18(2,3)12-17(15)14-6-5-7-16(19)11-14/h5-7,11,15,17,20H,4,8-10,12-13H2,1-3H3
InChIKeyFVNOLKBOECXHGK-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.88
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine (CID 81030568) is N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C)(C)CC1c1cccc(Cl)c1.
What is the InChIKey of N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine?
The InChIKey is FVNOLKBOECXHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN/c1-4-10-20-13-15-8-9-18(2,3)12-17(15)14-6-5-7-16(19)11-14/h5-7,11,15,17,20H,4,8-10,12-13H2,1-3H3.
What are the key properties of N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine?
N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine has a molecular weight of 293.88 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81030568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).