3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline

C17H15ClN2 — CID 79240217

IUPAC3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline
SMILESClCc1cccc(NCc2ccnc3ccccc23)c1
InChIInChI=1S/C17H15ClN2/c18-11-13-4-3-5-15(10-13)20-12-14-8-9-19-17-7-2-1-6-16(14)17/h1-10,20H,11-12H2
InChIKeyMBIUQPQGJGIJID-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.59
Rot. Bonds4

About 3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline

3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline (PubChem CID 79240217) has the molecular formula C17H15ClN2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline
PubChem CID79240217
Molecular FormulaC17H15ClN2
Molecular Weight282.77 g/mol
Exact Mass282.09
IUPAC Name3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline
SMILESClCc1cccc(NCc2ccnc3ccccc23)c1
InChIInChI=1S/C17H15ClN2/c18-11-13-4-3-5-15(10-13)20-12-14-8-9-19-17-7-2-1-6-16(14)17/h1-10,20H,11-12H2
InChIKeyMBIUQPQGJGIJID-UHFFFAOYSA-N
XLogP4.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline 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

1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine
CID 79232514
N-(quinolin-4-ylmethyl)aniline
CID 57199115
3-bromo-N-(quinolin-4-ylmethyl)aniline
CID 55252220
3-ethynyl-N-(quinolin-4-ylmethyl)aniline
CID 63868765
N-[[3-(chloromethyl)phenyl]methyl]quinolin-4-amine
CID 65028486
3-(quinolin-4-ylmethylamino)benzamide
CID 63868510
3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline
CID 63868241
1-[4-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine
CID 107232919
4-chloro-3-methoxy-N-(quinolin-4-ylmethyl)aniline
CID 107268053
1-[3-(quinolin-4-ylmethylamino)phenyl]butan-1-ol
CID 54525531
N-[3-(chloromethyl)phenyl]quinazolin-4-amine
CID 65027326
3-chloro-2-fluoro-N-(quinolin-4-ylmethyl)aniline
CID 63867022

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline?
The IUPAC name of 3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline (CID 79240217) is 3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline.
What is the SMILES notation for 3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline?
The canonical SMILES for 3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline is ClCc1cccc(NCc2ccnc3ccccc23)c1.
What is the InChIKey of 3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline?
The InChIKey is MBIUQPQGJGIJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2/c18-11-13-4-3-5-15(10-13)20-12-14-8-9-19-17-7-2-1-6-16(14)17/h1-10,20H,11-12H2.
What are the key properties of 3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline?
3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline has a molecular weight of 282.77 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline is sourced from PubChem (CID 79240217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).