N-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine

C16H24BrN — CID 81383167

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine
SMILESCC1CCCC(N[C@@H](C)c2ccccc2Br)CC1
InChIInChI=1S/C16H24BrN/c1-12-6-5-7-14(11-10-12)18-13(2)15-8-3-4-9-16(15)17/h3-4,8-9,12-14,18H,5-7,10-11H2,1-2H3/t12?,13-,14?/m0/s1
InChIKeyIWFSUXIYWIJJJT-MOKVOYLWSA-N
MW310.28 g/mol
LogP5.07
Rot. Bonds3

About N-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine

N-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine (PubChem CID 81383167) has the molecular formula C16H24BrN and a molecular weight of 310.28 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine
PubChem CID81383167
Molecular FormulaC16H24BrN
Molecular Weight310.28 g/mol
Exact Mass309.11
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine
SMILESCC1CCCC(N[C@@H](C)c2ccccc2Br)CC1
InChIInChI=1S/C16H24BrN/c1-12-6-5-7-14(11-10-12)18-13(2)15-8-3-4-9-16(15)17/h3-4,8-9,12-14,18H,5-7,10-11H2,1-2H3/t12?,13-,14?/m0/s1
InChIKeyIWFSUXIYWIJJJT-MOKVOYLWSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.28
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1S)-1-(2-bromophenyl)ethyl]cycloheptanamine
CID 29266972
N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethylcycloheptan-1-amine
CID 81383002
N-[(1R)-1-(2-bromophenyl)ethyl]-3-cyclopropylcyclohexan-1-amine
CID 81379091
N-[1-(2-bromophenyl)ethyl]oxepan-4-amine
CID 65081524
N-[(1R)-1-(2-bromophenyl)ethyl]-3,4-dimethylcyclohexan-1-amine
CID 81378163
N-[1-(2-bromophenyl)ethyl]-1-methylazepan-4-amine
CID 65070708
N-[(1R)-1-(2-bromophenyl)ethyl]oxan-4-amine
CID 81379308
4-methyl-N-[1-(2-methylphenyl)ethyl]cyclohexan-1-amine
CID 43081539
N-[1-(2-bromophenyl)ethyl]-3-methylsulfanylcyclohexan-1-amine
CID 114122278
N-[1-(2-bromophenyl)ethyl]-1-methylpiperidin-4-amine
CID 43215869
4-[1-(2-bromophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65054573
N-[(1S)-1-(2-bromophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine
CID 81383170

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine (CID 81383167) is N-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine is CC1CCCC(N[C@@H](C)c2ccccc2Br)CC1.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine?
The InChIKey is IWFSUXIYWIJJJT-MOKVOYLWSA-N. The full InChI is InChI=1S/C16H24BrN/c1-12-6-5-7-14(11-10-12)18-13(2)15-8-3-4-9-16(15)17/h3-4,8-9,12-14,18H,5-7,10-11H2,1-2H3/t12?,13-,14?/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine?
N-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine has a molecular weight of 310.28 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine is sourced from PubChem (CID 81383167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).