4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline

C14H19BrClN — CID 107081442

IUPAC4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline
SMILESCCCCN(c1ccc(CBr)cc1Cl)C1CC1
InChIInChI=1S/C14H19BrClN/c1-2-3-8-17(12-5-6-12)14-7-4-11(10-15)9-13(14)16/h4,7,9,12H,2-3,5-6,8,10H2,1H3
InChIKeyZNHOGRHAKHUKFO-UHFFFAOYSA-N
MW316.67 g/mol
LogP5.00
Rot. Bonds6

About 4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline

4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline (PubChem CID 107081442) has the molecular formula C14H19BrClN and a molecular weight of 316.67 g/mol. Its IUPAC name is 4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline
PubChem CID107081442
Molecular FormulaC14H19BrClN
Molecular Weight316.67 g/mol
Exact Mass315.04
IUPAC Name4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline
SMILESCCCCN(c1ccc(CBr)cc1Cl)C1CC1
InChIInChI=1S/C14H19BrClN/c1-2-3-8-17(12-5-6-12)14-7-4-11(10-15)9-13(14)16/h4,7,9,12H,2-3,5-6,8,10H2,1H3
InChIKeyZNHOGRHAKHUKFO-UHFFFAOYSA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.67
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline 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-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile
CID 107081880
1-[4-[butyl(cyclopropyl)amino]-3-chlorophenyl]ethanol
CID 62909882
4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline
CID 107081391
4-(bromomethyl)-2-chloro-N,N-diethylaniline
CID 107078904
3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol
CID 102864703
2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile
CID 114063553
4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline
CID 107083795
(E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid
CID 114858284
4-(bromomethyl)-2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 107083773
1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine
CID 61440854
4-[(1S)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-propylaniline
CID 78935924
3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid
CID 55179695

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline?
The IUPAC name of 4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline (CID 107081442) is 4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline.
What is the SMILES notation for 4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline?
The canonical SMILES for 4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline is CCCCN(c1ccc(CBr)cc1Cl)C1CC1.
What is the InChIKey of 4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline?
The InChIKey is ZNHOGRHAKHUKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN/c1-2-3-8-17(12-5-6-12)14-7-4-11(10-15)9-13(14)16/h4,7,9,12H,2-3,5-6,8,10H2,1H3.
What are the key properties of 4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline?
4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline has a molecular weight of 316.67 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline is sourced from PubChem (CID 107081442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).