3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline

C12H14ClN3 — CID 62747617

IUPAC3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCc1[nH]cnc1CNc1cccc(Cl)c1C
InChIInChI=1S/C12H14ClN3/c1-8-10(13)4-3-5-11(8)14-6-12-9(2)15-7-16-12/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyZQBVYWYDLXFMMG-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.29
Rot. Bonds3

About 3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline

3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (PubChem CID 62747617) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
PubChem CID62747617
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCc1[nH]cnc1CNc1cccc(Cl)c1C
InChIInChI=1S/C12H14ClN3/c1-8-10(13)4-3-5-11(8)14-6-12-9(2)15-7-16-12/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyZQBVYWYDLXFMMG-UHFFFAOYSA-N
XLogP3.29
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2-pyrazol-1-ylaniline
CID 62742484
2,3-difluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62741383
5-chloro-N-[(5-methyl-1H-imidazol-4-yl)methyl]quinolin-8-amine
CID 62741375
N-[(5-methyl-1H-imidazol-4-yl)methyl]-2-pyrazol-1-ylaniline
CID 55114545
N-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62749408
3-chloro-2-methyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760794
3-chloro-2-methyl-N-(pyrimidin-4-ylmethyl)aniline
CID 62759477
3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride
CID 45156434
3-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylaniline
CID 29039317
2-methoxy-5-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62747080
3-chloro-2-methyl-N-(naphthalen-1-ylmethyl)aniline
CID 28543484
1-(4-chlorophenyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine
CID 62748347

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (CID 62747617) is 3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is Cc1[nH]cnc1CNc1cccc(Cl)c1C.
What is the InChIKey of 3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The InChIKey is ZQBVYWYDLXFMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-8-10(13)4-3-5-11(8)14-6-12-9(2)15-7-16-12/h3-5,7,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline has a molecular weight of 235.72 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is sourced from PubChem (CID 62747617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).