N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine

C19H28BrN — CID 106656448

IUPACN-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1ccc(Br)c(C)c1
InChIInChI=1S/C19H28BrN/c1-3-13-21-19(16-9-7-5-4-6-8-10-16)17-11-12-18(20)15(2)14-17/h9,11-12,14,19,21H,3-8,10,13H2,1-2H3/b16-9+
InChIKeyYYSFBNQGBLZZAT-CXUHLZMHSA-N
MW350.34 g/mol
LogP6.08
Rot. Bonds5

About N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine

N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine (PubChem CID 106656448) has the molecular formula C19H28BrN and a molecular weight of 350.34 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
PubChem CID106656448
Molecular FormulaC19H28BrN
Molecular Weight350.34 g/mol
Exact Mass349.14
IUPAC NameN-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1ccc(Br)c(C)c1
InChIInChI=1S/C19H28BrN/c1-3-13-21-19(16-9-7-5-4-6-8-10-16)17-11-12-18(20)15(2)14-17/h9,11-12,14,19,21H,3-8,10,13H2,1-2H3/b16-9+
InChIKeyYYSFBNQGBLZZAT-CXUHLZMHSA-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-[(4-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 113396706
N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 81471927
N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 81471701
N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 107998718
N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106653510
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine
CID 105033088
N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]ethanamine
CID 81471848
N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine
CID 107982008
N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 107947128

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine (CID 106656448) is N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine is CCCNC(/C1=C/CCCCCC1)c1ccc(Br)c(C)c1.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The InChIKey is YYSFBNQGBLZZAT-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H28BrN/c1-3-13-21-19(16-9-7-5-4-6-8-10-16)17-11-12-18(20)15(2)14-17/h9,11-12,14,19,21H,3-8,10,13H2,1-2H3/b16-9+.
What are the key properties of N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
N-[(4-bromo-3-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-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine is sourced from PubChem (CID 106656448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).