N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine

C18H27BrFN — CID 63415531

IUPACN-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Br)c1)C1CCC(C)CC1
InChIInChI=1S/C18H27BrFN/c1-3-10-21-18(15-7-4-13(2)5-8-15)12-14-6-9-17(20)16(19)11-14/h6,9,11,13,15,18,21H,3-5,7-8,10,12H2,1-2H3
InChIKeyQHNVKQMQVZOVGL-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.33
Rot. Bonds6

About N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine

N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine (PubChem CID 63415531) has the molecular formula C18H27BrFN and a molecular weight of 356.32 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
PubChem CID63415531
Molecular FormulaC18H27BrFN
Molecular Weight356.32 g/mol
Exact Mass355.13
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Br)c1)C1CCC(C)CC1
InChIInChI=1S/C18H27BrFN/c1-3-10-21-18(15-7-4-13(2)5-8-15)12-14-6-9-17(20)16(19)11-14/h6,9,11,13,15,18,21H,3-5,7-8,10,12H2,1-2H3
InChIKeyQHNVKQMQVZOVGL-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80626635
2-(3-bromo-4-fluorophenyl)-N-methyl-1-(4-propylcyclohexyl)ethanamine
CID 65424348
N-[2-(3-chlorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 63416041
N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 114855459
N-[2-(2,4-difluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 63415659
N-[2-(3-chloro-4-fluorophenyl)-1-cyclohexylethyl]propan-1-amine
CID 103039853
2-(3-bromo-4-fluorophenyl)-1-cyclobutyl-N-methylethanamine
CID 64987034
N-[2-(3-bromo-4-methoxyphenyl)-1-cyclopentylethyl]propan-1-amine
CID 63417125
2-(3-bromo-4-fluorophenyl)-1-(3-methylcyclopentyl)ethanol
CID 65401565
N-[2-(4-fluoro-2-methylphenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 114347799
2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine
CID 65390837
N-[2-(4-chlorophenyl)-1-(4-ethylcyclohexyl)ethyl]propan-1-amine
CID 64775232

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine (CID 63415531) is N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)c(Br)c1)C1CCC(C)CC1.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine?
The InChIKey is QHNVKQMQVZOVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrFN/c1-3-10-21-18(15-7-4-13(2)5-8-15)12-14-6-9-17(20)16(19)11-14/h6,9,11,13,15,18,21H,3-5,7-8,10,12H2,1-2H3.
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine?
N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine has a molecular weight of 356.32 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine is sourced from PubChem (CID 63415531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).