N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine

C17H25Cl2N — CID 65392424

IUPACN-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(Cl)c1)C1CCC(C)(C)CC1
InChIInChI=1S/C17H25Cl2N/c1-4-20-16(12-7-9-17(2,3)10-8-12)13-5-6-14(18)15(19)11-13/h5-6,11-12,16,20H,4,7-10H2,1-3H3
InChIKeyLCSPSJOWKJXIRS-UHFFFAOYSA-N
MW314.30 g/mol
LogP5.86
Rot. Bonds4

About N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine

N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine (PubChem CID 65392424) has the molecular formula C17H25Cl2N and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine
PubChem CID65392424
Molecular FormulaC17H25Cl2N
Molecular Weight314.30 g/mol
Exact Mass313.14
IUPAC NameN-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(Cl)c1)C1CCC(C)(C)CC1
InChIInChI=1S/C17H25Cl2N/c1-4-20-16(12-7-9-17(2,3)10-8-12)13-5-6-14(18)15(19)11-13/h5-6,11-12,16,20H,4,7-10H2,1-3H3
InChIKeyLCSPSJOWKJXIRS-UHFFFAOYSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3,4-dichlorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276509
N-[(4,4-dimethylcyclohexyl)-(4-propylphenyl)methyl]ethanamine
CID 65390054
N-[(4,4-dimethylcyclohexyl)-pyridin-3-ylmethyl]ethanamine
CID 65392039
N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine
CID 103216098
N-[(4,4-dimethylcyclohexyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine
CID 65392232
N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 113337193
N-[(4,4-dimethylcyclohexyl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 65391437
N-[(3-chloro-4-methylphenyl)-(4-propylcyclohexyl)methyl]ethanamine
CID 107560350
N-[(3,4-dichlorophenyl)-(2,3-dihydro-1H-inden-1-yl)methyl]ethanamine
CID 65404174
N-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine
CID 105395058
N-[cyclopropyl-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 79098339
N-[(4,4-dimethylcyclohexyl)-(4-methylphenyl)methyl]propan-1-amine
CID 65391838

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine (CID 65392424) is N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine is CCNC(c1ccc(Cl)c(Cl)c1)C1CCC(C)(C)CC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine?
The InChIKey is LCSPSJOWKJXIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N/c1-4-20-16(12-7-9-17(2,3)10-8-12)13-5-6-14(18)15(19)11-13/h5-6,11-12,16,20H,4,7-10H2,1-3H3.
What are the key properties of N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine?
N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine has a molecular weight of 314.30 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 65392424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).