2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine

C17H28BrN — CID 55195268

IUPAC2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine
SMILESCCCNCC(Cc1cccc(Br)c1)CC(C)CC
InChIInChI=1S/C17H28BrN/c1-4-9-19-13-16(10-14(3)5-2)11-15-7-6-8-17(18)12-15/h6-8,12,14,16,19H,4-5,9-11,13H2,1-3H3
InChIKeyJOSJYBLRZDQZNL-UHFFFAOYSA-N
MW326.32 g/mol
LogP5.04
Rot. Bonds9

About 2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine

2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine (PubChem CID 55195268) has the molecular formula C17H28BrN and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine
PubChem CID55195268
Molecular FormulaC17H28BrN
Molecular Weight326.32 g/mol
Exact Mass325.14
IUPAC Name2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine
SMILESCCCNCC(Cc1cccc(Br)c1)CC(C)CC
InChIInChI=1S/C17H28BrN/c1-4-9-19-13-16(10-14(3)5-2)11-15-7-6-8-17(18)12-15/h6-8,12,14,16,19H,4-5,9-11,13H2,1-3H3
InChIKeyJOSJYBLRZDQZNL-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.32
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromophenyl)methyl]-4-methyl-N-propan-2-ylhexan-1-amine
CID 63522112
2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine
CID 63521929
2-[(3-bromophenyl)methyl]-3-(furan-2-yl)-N-propylpropan-1-amine
CID 62999421
3-(3-bromophenyl)-2-[(3-bromophenyl)methyl]-N-ethylpropan-1-amine
CID 63523539
2-[(3-bromophenyl)methyl]-N,4-diethyloctan-1-amine
CID 63522817
N-[(3-bromophenyl)methyl]-2-methylbutan-1-amine
CID 61400861
3-[(3-bromophenyl)methoxy]-2-methyl-N-propylpropan-1-amine
CID 103075001
2-[(4-bromophenyl)methyl]-N-ethyl-4-methylhexan-1-amine
CID 63522612
2-[(3-bromophenyl)methyl]-N-ethylhexan-1-amine
CID 63523538
2-N-[(3-bromophenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine
CID 62461288
2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106456966
1-bromo-3-[2-(bromomethyl)butyl]benzene
CID 66041649

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine (CID 55195268) is 2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine is CCCNCC(Cc1cccc(Br)c1)CC(C)CC.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine?
The InChIKey is JOSJYBLRZDQZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN/c1-4-9-19-13-16(10-14(3)5-2)11-15-7-6-8-17(18)12-15/h6-8,12,14,16,19H,4-5,9-11,13H2,1-3H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine?
2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine has a molecular weight of 326.32 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine is sourced from PubChem (CID 55195268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).