N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine

C19H30BrN — CID 104989016

IUPACN-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Br)c1)C1CC(C)CC(C)C1
InChIInChI=1S/C19H30BrN/c1-5-8-21-19(16-7-6-15(4)18(20)12-16)17-10-13(2)9-14(3)11-17/h6-7,12-14,17,19,21H,5,8-11H2,1-4H3
InChIKeyBOPWGHZAPJVROT-UHFFFAOYSA-N
MW352.36 g/mol
LogP5.87
Rot. Bonds5

About N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine

N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine (PubChem CID 104989016) has the molecular formula C19H30BrN and a molecular weight of 352.36 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine
PubChem CID104989016
Molecular FormulaC19H30BrN
Molecular Weight352.36 g/mol
Exact Mass351.16
IUPAC NameN-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Br)c1)C1CC(C)CC(C)C1
InChIInChI=1S/C19H30BrN/c1-5-8-21-19(16-7-6-15(4)18(20)12-16)17-10-13(2)9-14(3)11-17/h6-7,12-14,17,19,21H,5,8-11H2,1-4H3
InChIKeyBOPWGHZAPJVROT-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.36
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine
CID 105027860
N-[(3-bromo-4-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856010
N-[(4-bromo-3-methylphenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 104987951
N-[(5-bromo-2-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine
CID 104988636
N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 104988770
N-[(4-bromo-3-methylphenyl)-cycloheptylmethyl]propan-1-amine
CID 105027651
N-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine
CID 104988660
N-[(3-methoxy-4-methylphenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 104988004
N-[(3,5-dimethylcyclohexyl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 64730112
N-[(3,5-dimethylcyclohexyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 104988970
N-[(3,4-difluorophenyl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 65414607
N-[1-(3-bromo-4-methylphenyl)-2-cyclopentylethyl]propan-1-amine
CID 115847441

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine (CID 104989016) is N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine is CCCNC(c1ccc(C)c(Br)c1)C1CC(C)CC(C)C1.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine?
The InChIKey is BOPWGHZAPJVROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN/c1-5-8-21-19(16-7-6-15(4)18(20)12-16)17-10-13(2)9-14(3)11-17/h6-7,12-14,17,19,21H,5,8-11H2,1-4H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine?
N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine has a molecular weight of 352.36 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 104989016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).