3-(bromomethyl)-N-propylaniline

C10H14BrN — CID 166487447

IUPAC3-(bromomethyl)-N-propylaniline
SMILESCCCNc1cccc(CBr)c1
InChIInChI=1S/C10H14BrN/c1-2-6-12-10-5-3-4-9(7-10)8-11/h3-5,7,12H,2,6,8H2,1H3
InChIKeyCJMVHBXPKOFVNJ-UHFFFAOYSA-N
MW228.13 g/mol
LogP3.40
Rot. Bonds4

About 3-(bromomethyl)-N-propylaniline

3-(bromomethyl)-N-propylaniline (PubChem CID 166487447) has the molecular formula C10H14BrN and a molecular weight of 228.13 g/mol. Its IUPAC name is 3-(bromomethyl)-N-propylaniline.

Molecular Properties

Compound Name3-(bromomethyl)-N-propylaniline
PubChem CID166487447
Molecular FormulaC10H14BrN
Molecular Weight228.13 g/mol
Exact Mass227.03
IUPAC Name3-(bromomethyl)-N-propylaniline
SMILESCCCNc1cccc(CBr)c1
InChIInChI=1S/C10H14BrN/c1-2-6-12-10-5-3-4-9(7-10)8-11/h3-5,7,12H,2,6,8H2,1H3
InChIKeyCJMVHBXPKOFVNJ-UHFFFAOYSA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-N-propylaniline 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

3-(bromomethyl)-N-methylaniline
CID 147410245
3-(bromomethyl)-N-prop-2-enylaniline
CID 91103507
3-[(dimethylamino)methyl]-N-pentylaniline
CID 43688686
N-propylaniline
CID 12153
CID 58064173
CID 58064173
3-ethoxy-N-propylaniline
CID 54800867
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
N-[3-(bromomethyl)phenyl]-2-propoxyacetamide
CID 107941211
1-(bromomethyl)-3-fluorobenzene;ethane
CID 90998374
N-(2-butoxyethyl)-3-ethylaniline
CID 61483073
4-(3-ethylanilino)-2-methylbutan-2-ol
CID 79360431
N-[3-(bromomethyl)phenyl]-2-ethoxyacetamide
CID 114307296

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-N-propylaniline?
The IUPAC name of 3-(bromomethyl)-N-propylaniline (CID 166487447) is 3-(bromomethyl)-N-propylaniline.
What is the SMILES notation for 3-(bromomethyl)-N-propylaniline?
The canonical SMILES for 3-(bromomethyl)-N-propylaniline is CCCNc1cccc(CBr)c1.
What is the InChIKey of 3-(bromomethyl)-N-propylaniline?
The InChIKey is CJMVHBXPKOFVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN/c1-2-6-12-10-5-3-4-9(7-10)8-11/h3-5,7,12H,2,6,8H2,1H3.
What are the key properties of 3-(bromomethyl)-N-propylaniline?
3-(bromomethyl)-N-propylaniline has a molecular weight of 228.13 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-N-propylaniline is sourced from PubChem (CID 166487447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).