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

C18H27BrClN — CID 104989523

IUPACN-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1Cl)C1CCC(C)C(C)C1
InChIInChI=1S/C18H27BrClN/c1-4-10-21-18(14-9-8-12(2)13(3)11-14)15-6-5-7-16(19)17(15)20/h5-7,12-14,18,21H,4,8-11H2,1-3H3
InChIKeyAJGGHNRISIJRIJ-UHFFFAOYSA-N
MW372.78 g/mol
LogP6.22
Rot. Bonds5

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

N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine (PubChem CID 104989523) has the molecular formula C18H27BrClN and a molecular weight of 372.78 g/mol. Its IUPAC name is N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine
PubChem CID104989523
Molecular FormulaC18H27BrClN
Molecular Weight372.78 g/mol
Exact Mass371.10
IUPAC NameN-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1Cl)C1CCC(C)C(C)C1
InChIInChI=1S/C18H27BrClN/c1-4-10-21-18(14-9-8-12(2)13(3)11-14)15-6-5-7-16(19)17(15)20/h5-7,12-14,18,21H,4,8-11H2,1-3H3
InChIKeyAJGGHNRISIJRIJ-UHFFFAOYSA-N
XLogP6.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.78
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856015
N-[(3,4-dimethylcyclohexyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 64740441
N-[(3,4-dimethylcyclohexyl)-(4-methylphenyl)methyl]propan-1-amine
CID 64740428
N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine
CID 104989552
N-[(2-chlorophenyl)-cyclopropylmethyl]propan-1-amine
CID 61030394
[(3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methyl]hydrazine
CID 105312464
N-[(3,4-dimethylcyclohexyl)-(3,4-dimethylphenyl)methyl]propan-1-amine
CID 104989448
N-[(3-bromo-2-methylphenyl)-cyclohexylmethyl]propan-1-amine
CID 114981055
N-[(3,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 104989307
N-[(3,4-dimethylcyclohexyl)-(1,5-dimethylpyrazol-4-yl)methyl]propan-1-amine
CID 105154418
N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115855832
1-(3-bromo-2-chlorophenyl)-N-propylpentan-1-amine
CID 115832972

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine (CID 104989523) is N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine is CCCNC(c1cccc(Br)c1Cl)C1CCC(C)C(C)C1.
What is the InChIKey of N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine?
The InChIKey is AJGGHNRISIJRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrClN/c1-4-10-21-18(14-9-8-12(2)13(3)11-14)15-6-5-7-16(19)17(15)20/h5-7,12-14,18,21H,4,8-11H2,1-3H3.
What are the key properties of N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine?
N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine has a molecular weight of 372.78 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 104989523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).