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

C19H28BrN — CID 106656754

IUPACN-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1cccc(Br)c1C
InChIInChI=1S/C19H28BrN/c1-3-14-21-19(16-10-7-5-4-6-8-11-16)17-12-9-13-18(20)15(17)2/h9-10,12-13,19,21H,3-8,11,14H2,1-2H3/b16-10+
InChIKeyXLBCIIIBYXGBOM-MHWRWJLKSA-N
MW350.34 g/mol
LogP6.08
Rot. Bonds5

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

N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine (PubChem CID 106656754) has the molecular formula C19H28BrN and a molecular weight of 350.34 g/mol. Its IUPAC name is N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
PubChem CID106656754
Molecular FormulaC19H28BrN
Molecular Weight350.34 g/mol
Exact Mass349.14
IUPAC NameN-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1cccc(Br)c1C
InChIInChI=1S/C19H28BrN/c1-3-14-21-19(16-10-7-5-4-6-8-11-16)17-12-9-13-18(20)15(17)2/h9-10,12-13,19,21H,3-8,11,14H2,1-2H3/b16-10+
InChIKeyXLBCIIIBYXGBOM-MHWRWJLKSA-N
XLogP6.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.34
LogP ≤ 56.08
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-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine
CID 107982008
N-[cyclohexen-1-yl-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477478
N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 81264775
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanol
CID 106657617
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
N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 106656418
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-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 115368982
N-[cyclohepten-1-yl(thiophen-2-yl)methyl]propan-1-amine
CID 62080201

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine (CID 106656754) is N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine is CCCNC(/C1=C/CCCCCC1)c1cccc(Br)c1C.
What is the InChIKey of N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The InChIKey is XLBCIIIBYXGBOM-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H28BrN/c1-3-14-21-19(16-10-7-5-4-6-8-11-16)17-12-9-13-18(20)15(17)2/h9-10,12-13,19,21H,3-8,11,14H2,1-2H3/b16-10+.
What are the key properties of N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine has a molecular weight of 350.34 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine is sourced from PubChem (CID 106656754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).