(4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine

C16H22BrN — CID 106654796

IUPAC(4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine
SMILESCc1cc(Br)ccc1C(N)/C1=C/CCCCCC1
InChIInChI=1S/C16H22BrN/c1-12-11-14(17)9-10-15(12)16(18)13-7-5-3-2-4-6-8-13/h7,9-11,16H,2-6,8,18H2,1H3/b13-7+
InChIKeyCGOSGIFKWSWJIQ-NTUHNPAUSA-N
MW308.26 g/mol
LogP5.04
Rot. Bonds2

About (4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine

(4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine (PubChem CID 106654796) has the molecular formula C16H22BrN and a molecular weight of 308.26 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine
PubChem CID106654796
Molecular FormulaC16H22BrN
Molecular Weight308.26 g/mol
Exact Mass307.09
IUPAC Name(4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine
SMILESCc1cc(Br)ccc1C(N)/C1=C/CCCCCC1
InChIInChI=1S/C16H22BrN/c1-12-11-14(17)9-10-15(12)16(18)13-7-5-3-2-4-6-8-13/h7,9-11,16H,2-6,8,18H2,1H3/b13-7+
InChIKeyCGOSGIFKWSWJIQ-NTUHNPAUSA-N
XLogP5.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.26
LogP ≤ 55.04
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

(5-bromo-2-methylphenyl)-(cyclopenten-1-yl)methanamine
CID 65307996
(5-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methanamine
CID 106654768
(2-bromo-3-methylphenyl)-(cyclohepten-1-yl)methanamine
CID 107982012
cyclohexen-1-yl-(5-fluoro-2-methylphenyl)methanamine
CID 63047741
(4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine
CID 106656508
cyclohexen-1-yl-(4-methyl-3-pyridinyl)methanamine
CID 106654753
(2-bromofuran-3-yl)-[(1E)-cycloocten-1-yl]methanamine
CID 106859008
[(1E)-cycloocten-1-yl]-(2,4-dibromophenyl)methanol
CID 107947929
(2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine
CID 107982009
1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine
CID 107947117
(4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine
CID 55034229
N-[(5-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656484

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine?
The IUPAC name of (4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine (CID 106654796) is (4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine.
What is the SMILES notation for (4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine?
The canonical SMILES for (4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine is Cc1cc(Br)ccc1C(N)/C1=C/CCCCCC1.
What is the InChIKey of (4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine?
The InChIKey is CGOSGIFKWSWJIQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H22BrN/c1-12-11-14(17)9-10-15(12)16(18)13-7-5-3-2-4-6-8-13/h7,9-11,16H,2-6,8,18H2,1H3/b13-7+.
What are the key properties of (4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine?
(4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine has a molecular weight of 308.26 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine is sourced from PubChem (CID 106654796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).