3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline

C12H14ClN3 — CID 66118692

IUPAC3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
SMILESCc1ccc(NCc2cncn2C)cc1Cl
InChIInChI=1S/C12H14ClN3/c1-9-3-4-10(5-12(9)13)15-7-11-6-14-8-16(11)2/h3-6,8,15H,7H2,1-2H3
InChIKeyCRIBWPWIUNRJLW-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.99
Rot. Bonds3

About 3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline

3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline (PubChem CID 66118692) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
PubChem CID66118692
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
SMILESCc1ccc(NCc2cncn2C)cc1Cl
InChIInChI=1S/C12H14ClN3/c1-9-3-4-10(5-12(9)13)15-7-11-6-14-8-16(11)2/h3-6,8,15H,7H2,1-2H3
InChIKeyCRIBWPWIUNRJLW-UHFFFAOYSA-N
XLogP2.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine
CID 66118351
4-chloro-3-fluoro-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66118526
4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 66117500
3,4-dichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134981
3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride
CID 154829073
4-chloro-N-[(3-methylimidazol-4-yl)methyl]pyridin-3-amine
CID 83166533
1-methyl-5-[(3-methylimidazol-4-yl)methylamino]pyridin-2-one
CID 66116442
N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66116369
4-chloro-2-fluoro-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66117263
N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline
CID 66118695
2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]ethanol
CID 66118765
N-(3-chloro-4-methylphenyl)-3-methylimidazole-4-carboxamide
CID 110859280

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline (CID 66118692) is 3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline is Cc1ccc(NCc2cncn2C)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline?
The InChIKey is CRIBWPWIUNRJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-9-3-4-10(5-12(9)13)15-7-11-6-14-8-16(11)2/h3-6,8,15H,7H2,1-2H3.
What are the key properties of 3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline?
3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline has a molecular weight of 235.72 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66118692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).