4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline

C14H18ClN3 — CID 66130677

IUPAC4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
SMILESCc1cc(Cl)ccc1NCc1cncn1C(C)C
InChIInChI=1S/C14H18ClN3/c1-10(2)18-9-16-7-13(18)8-17-14-5-4-12(15)6-11(14)3/h4-7,9-10,17H,8H2,1-3H3
InChIKeyMSCVEDCKCXFYOC-UHFFFAOYSA-N
MW263.77 g/mol
LogP4.04
Rot. Bonds4

About 4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline

4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline (PubChem CID 66130677) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
PubChem CID66130677
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
SMILESCc1cc(Cl)ccc1NCc1cncn1C(C)C
InChIInChI=1S/C14H18ClN3/c1-10(2)18-9-16-7-13(18)8-17-14-5-4-12(15)6-11(14)3/h4-7,9-10,17H,8H2,1-3H3
InChIKeyMSCVEDCKCXFYOC-UHFFFAOYSA-N
XLogP4.04
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130068
2,4-dimethyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130271
2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 107631241
2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66162980
2-methoxy-4-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66164345
2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66131103
4-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66129675
methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
CID 66130097
4-fluoro-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzamide
CID 66131700
3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile
CID 66129909
4-chloro-2-fluoro-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66117263
N-[(3-propan-2-ylimidazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 66130072

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline (CID 66130677) is 4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline is Cc1cc(Cl)ccc1NCc1cncn1C(C)C.
What is the InChIKey of 4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The InChIKey is MSCVEDCKCXFYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-10(2)18-9-16-7-13(18)8-17-14-5-4-12(15)6-11(14)3/h4-7,9-10,17H,8H2,1-3H3.
What are the key properties of 4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline has a molecular weight of 263.77 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66130677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).