N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine

C17H24BrN — CID 107982008

IUPACN-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)c1cccc(C)c1Br
InChIInChI=1S/C17H24BrN/c1-3-12-19-17(14-9-5-4-6-10-14)15-11-7-8-13(2)16(15)18/h7-9,11,17,19H,3-6,10,12H2,1-2H3
InChIKeyTUXHPOMWVGRYPD-UHFFFAOYSA-N
MW322.29 g/mol
LogP5.30
Rot. Bonds5

About N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine

N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine (PubChem CID 107982008) has the molecular formula C17H24BrN and a molecular weight of 322.29 g/mol. Its IUPAC name is N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine
PubChem CID107982008
Molecular FormulaC17H24BrN
Molecular Weight322.29 g/mol
Exact Mass321.11
IUPAC NameN-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)c1cccc(C)c1Br
InChIInChI=1S/C17H24BrN/c1-3-12-19-17(14-9-5-4-6-10-14)15-11-7-8-13(2)16(15)18/h7-9,11,17,19H,3-6,10,12H2,1-2H3
InChIKeyTUXHPOMWVGRYPD-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.29
LogP ≤ 55.30
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-[cyclohexen-1-yl-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477478
N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656754
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 81264775
N-[cyclohexen-1-yl-(2-methylphenyl)methyl]ethanamine
CID 55034558
N-[(2-bromo-3-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656684
N-[cyclohepten-1-yl-(6-methyl-2-pyridinyl)methyl]propan-1-amine
CID 106652963
N-[[(1E)-cycloocten-1-yl]-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 106654391
(2-bromo-3-methylphenyl)-(cyclohepten-1-yl)methanamine
CID 107982012
N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 106859010
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 81471927

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine (CID 107982008) is N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine is CCCNC(C1=CCCCC1)c1cccc(C)c1Br.
What is the InChIKey of N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine?
The InChIKey is TUXHPOMWVGRYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN/c1-3-12-19-17(14-9-5-4-6-10-14)15-11-7-8-13(2)16(15)18/h7-9,11,17,19H,3-6,10,12H2,1-2H3.
What are the key properties of N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine?
N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine has a molecular weight of 322.29 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 107982008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).