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

C19H30ClN — CID 107561181

IUPACN-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)(C)CC1c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H30ClN/c1-5-10-21-13-16-8-9-19(3,4)12-17(16)15-7-6-14(2)18(20)11-15/h6-7,11,16-17,21H,5,8-10,12-13H2,1-4H3
InChIKeyKRIGGODJHIADAN-UHFFFAOYSA-N
MW307.91 g/mol
LogP5.56
Rot. Bonds5

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

N-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine (PubChem CID 107561181) has the molecular formula C19H30ClN and a molecular weight of 307.91 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
PubChem CID107561181
Molecular FormulaC19H30ClN
Molecular Weight307.91 g/mol
Exact Mass307.21
IUPAC NameN-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)(C)CC1c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H30ClN/c1-5-10-21-13-16-8-9-19(3,4)12-17(16)15-7-6-14(2)18(20)11-15/h6-7,11,16-17,21H,5,8-10,12-13H2,1-4H3
InChIKeyKRIGGODJHIADAN-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.91
LogP ≤ 55.56
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-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine (CID 107561181) is N-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C)(C)CC1c1ccc(C)c(Cl)c1.
What is the InChIKey of N-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine?
The InChIKey is KRIGGODJHIADAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN/c1-5-10-21-13-16-8-9-19(3,4)12-17(16)15-7-6-14(2)18(20)11-15/h6-7,11,16-17,21H,5,8-10,12-13H2,1-4H3.
What are the key properties of N-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine?
N-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine has a molecular weight of 307.91 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 107561181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).