1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine

C16H22BrN — CID 81109444

IUPAC1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
SMILESCNC(C1=CCCCCC1)c1cc(C)ccc1Br
InChIInChI=1S/C16H22BrN/c1-12-9-10-15(17)14(11-12)16(18-2)13-7-5-3-4-6-8-13/h7,9-11,16,18H,3-6,8H2,1-2H3
InChIKeyMOKKLSHSRBHKSO-UHFFFAOYSA-N
MW308.26 g/mol
LogP4.91
Rot. Bonds3

About 1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine

1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine (PubChem CID 81109444) has the molecular formula C16H22BrN and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
PubChem CID81109444
Molecular FormulaC16H22BrN
Molecular Weight308.26 g/mol
Exact Mass307.09
IUPAC Name1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
SMILESCNC(C1=CCCCCC1)c1cc(C)ccc1Br
InChIInChI=1S/C16H22BrN/c1-12-9-10-15(17)14(11-12)16(18-2)13-7-5-3-4-6-8-13/h7,9-11,16,18H,3-6,8H2,1-2H3
InChIKeyMOKKLSHSRBHKSO-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.91
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

1-(2-bromo-5-methoxyphenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 106657320
1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine
CID 107947117
1-(2-chloro-4-methylphenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 106859015
1-[(1E)-cycloocten-1-yl]-N-methyl-1-(4-methylphenyl)methanamine
CID 106652492
1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
CID 115368980
1-(5-bromo-2-fluorophenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 62079579
1-(cyclohexen-1-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81477313
1-(2-bromo-5-methylphenyl)-1-(2-fluoro-5-methylphenyl)-N-methylmethanamine
CID 115852683
1-(4-chloro-2-methoxyphenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 62077826
1-(2-bromo-5-methylphenyl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 115855163
1-(2-bromo-5-methylphenyl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 81109537
1-(cyclohepten-1-yl)-N-methyl-1-pyridin-4-ylmethanamine
CID 82237298

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine (CID 81109444) is 1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine is CNC(C1=CCCCCC1)c1cc(C)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine?
The InChIKey is MOKKLSHSRBHKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN/c1-12-9-10-15(17)14(11-12)16(18-2)13-7-5-3-4-6-8-13/h7,9-11,16,18H,3-6,8H2,1-2H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine?
1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine has a molecular weight of 308.26 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine is sourced from PubChem (CID 81109444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).