3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline

C13H13Cl2N3 — CID 66162069

IUPAC3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
SMILESC1CC1N2C=NC=C2CNC3=CC(=C(C=C3)Cl)Cl
InChIInChI=1S/C13H13Cl2N3/c14-12-4-1-9(5-13(12)15)17-7-11-6-16-8-18(11)10-2-3-10/h1,4-6,8,10,17H,2-3,7H2
InChIKeyURGZNEZYTLYVCF-UHFFFAOYSA-N
MW282.17 g/mol
LogP3.20
Rot. Bonds4

About 3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline

3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline (PubChem CID 66162069) has the molecular formula C13H13Cl2N3 and a molecular weight of 282.17 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
PubChem CID66162069
Molecular FormulaC13H13Cl2N3
Molecular Weight282.17 g/mol
Exact Mass281.05
IUPAC Name3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
SMILESC1CC1N2C=NC=C2CNC3=CC(=C(C=C3)Cl)Cl
InChIInChI=1S/C13H13Cl2N3/c14-12-4-1-9(5-13(12)15)17-7-11-6-16-8-18(11)10-2-3-10/h1,4-6,8,10,17H,2-3,7H2
InChIKeyURGZNEZYTLYVCF-UHFFFAOYSA-N
XLogP3.20
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity285

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline (CID 66162069) is 3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline is C1CC1N2C=NC=C2CNC3=CC(=C(C=C3)Cl)Cl.
What is the InChIKey of 3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline?
The InChIKey is URGZNEZYTLYVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3/c14-12-4-1-9(5-13(12)15)17-7-11-6-16-8-18(11)10-2-3-10/h1,4-6,8,10,17H,2-3,7H2.
What are the key properties of 3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline?
3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline has a molecular weight of 282.17 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66162069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).