N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine

C18H26BrN — CID 106654741

IUPACN-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCCC1)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C18H26BrN/c1-4-20-18(15-9-7-5-6-8-10-15)16-11-13(2)17(19)14(3)12-16/h9,11-12,18,20H,4-8,10H2,1-3H3
InChIKeyKMCBHECMBAAJID-UHFFFAOYSA-N
MW336.32 g/mol
LogP5.61
Rot. Bonds4

About N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine

N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine (PubChem CID 106654741) has the molecular formula C18H26BrN and a molecular weight of 336.32 g/mol. Its IUPAC name is N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
PubChem CID106654741
Molecular FormulaC18H26BrN
Molecular Weight336.32 g/mol
Exact Mass335.12
IUPAC NameN-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCCC1)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C18H26BrN/c1-4-20-18(15-9-7-5-6-8-10-15)16-11-13(2)17(19)14(3)12-16/h9,11-12,18,20H,4-8,10H2,1-3H3
InChIKeyKMCBHECMBAAJID-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.32
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 113396706
N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 81471701
N-[(5-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656484
N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106657198
N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 106656476
N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]ethanamine
CID 81471848
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[(3-bromo-5-chlorophenyl)-(cyclopenten-1-yl)methyl]ethanamine
CID 107950541
N-[[(1E)-cycloocten-1-yl]-(4-fluorophenyl)methyl]ethanamine
CID 106652433
N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106654774
N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 55196270

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine (CID 106654741) is N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine is CCNC(C1=CCCCCC1)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine?
The InChIKey is KMCBHECMBAAJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN/c1-4-20-18(15-9-7-5-6-8-10-15)16-11-13(2)17(19)14(3)12-16/h9,11-12,18,20H,4-8,10H2,1-3H3.
What are the key properties of N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine?
N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine has a molecular weight of 336.32 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine is sourced from PubChem (CID 106654741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).