4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline

C13H16ClN3 — CID 63013979

IUPAC4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCN(Cc1nccn1C)c1ccc(CCl)cc1
InChIInChI=1S/C13H16ClN3/c1-16-8-7-15-13(16)10-17(2)12-5-3-11(9-14)4-6-12/h3-8H,9-10H2,1-2H3
InChIKeyGMHRYOVAIWJDFQ-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.80
Rot. Bonds4

About 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline

4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline (PubChem CID 63013979) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
PubChem CID63013979
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCN(Cc1nccn1C)c1ccc(CCl)cc1
InChIInChI=1S/C13H16ClN3/c1-16-8-7-15-13(16)10-17(2)12-5-3-11(9-14)4-6-12/h3-8H,9-10H2,1-2H3
InChIKeyGMHRYOVAIWJDFQ-UHFFFAOYSA-N
XLogP2.80
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-aminoethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 78935414
5-N-methyl-5-N-[(1-methylimidazol-2-yl)methyl]pyridine-2,5-diamine
CID 63013748
3-chloro-5-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
CID 63025583
2-[[4-(chloromethyl)phenoxy]methyl]-1-methylimidazole;hydrochloride
CID 42962680
4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine
CID 63013984
6-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]hexan-1-amine
CID 63026955
2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 114067825
(1S)-1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-pyridinyl]propan-1-ol
CID 103938734
1-(6-chloro-3-pyridinyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 55150335
4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine
CID 106769175
4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 107083191
4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyridine-2-carbonitrile
CID 55151643

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
The IUPAC name of 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline (CID 63013979) is 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline is CN(Cc1nccn1C)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
The InChIKey is GMHRYOVAIWJDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-16-8-7-15-13(16)10-17(2)12-5-3-11(9-14)4-6-12/h3-8H,9-10H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline has a molecular weight of 249.75 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 63013979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).