1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine

C16H22BrNO — CID 115368980

IUPAC1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
SMILESCNC(C1=CCCCCC1)c1ccc(Br)cc1OC
InChIInChI=1S/C16H22BrNO/c1-18-16(12-7-5-3-4-6-8-12)14-10-9-13(17)11-15(14)19-2/h7,9-11,16,18H,3-6,8H2,1-2H3
InChIKeyINWQUSIJOFXDPK-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.61
Rot. Bonds4

About 1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine

1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine (PubChem CID 115368980) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
PubChem CID115368980
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
SMILESCNC(C1=CCCCCC1)c1ccc(Br)cc1OC
InChIInChI=1S/C16H22BrNO/c1-18-16(12-7-5-3-4-6-8-12)14-10-9-13(17)11-15(14)19-2/h7,9-11,16,18H,3-6,8H2,1-2H3
InChIKeyINWQUSIJOFXDPK-UHFFFAOYSA-N
XLogP4.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656814
N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 115368982
1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine
CID 107947117
1-(4-chloro-2-methoxyphenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 62077826
1-(2-bromo-5-methoxyphenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 106657320
1-[(1E)-cycloocten-1-yl]-1-(3-methoxy-4-pyridinyl)-N-methylmethanamine
CID 106656528
1-(5-bromo-2-fluorophenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 62079579
1-(cyclohepten-1-yl)-1-(2,3-dimethoxyphenyl)-N-methylmethanamine
CID 106657148
1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
CID 81109444
1-(cyclohexen-1-yl)-N-methyl-1-(3,4,5-trimethoxyphenyl)methanamine
CID 62079581
1-(2-chloro-4-methylphenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 106859015
1-[(1E)-cycloocten-1-yl]-1-(2-methoxy-3-pyridinyl)-N-methylmethanamine
CID 106656781

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine (CID 115368980) is 1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine is CNC(C1=CCCCCC1)c1ccc(Br)cc1OC.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine?
The InChIKey is INWQUSIJOFXDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-18-16(12-7-5-3-4-6-8-12)14-10-9-13(17)11-15(14)19-2/h7,9-11,16,18H,3-6,8H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine?
1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine has a molecular weight of 324.26 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine is sourced from PubChem (CID 115368980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).