2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline

C14H18ClN3 — CID 107631241

IUPAC2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
SMILESCc1ccc(Cl)c(NCc2cncn2C(C)C)c1
InChIInChI=1S/C14H18ClN3/c1-10(2)18-9-16-7-12(18)8-17-14-6-11(3)4-5-13(14)15/h4-7,9-10,17H,8H2,1-3H3
InChIKeyIYMBMPLOJXUTPB-UHFFFAOYSA-N
MW263.77 g/mol
LogP4.04
Rot. Bonds4

About 2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline

2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline (PubChem CID 107631241) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
PubChem CID107631241
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
SMILESCc1ccc(Cl)c(NCc2cncn2C(C)C)c1
InChIInChI=1S/C14H18ClN3/c1-10(2)18-9-16-7-12(18)8-17-14-6-11(3)4-5-13(14)15/h4-7,9-10,17H,8H2,1-3H3
InChIKeyIYMBMPLOJXUTPB-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The IUPAC name of 2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline (CID 107631241) is 2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline is Cc1ccc(Cl)c(NCc2cncn2C(C)C)c1.
What is the InChIKey of 2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The InChIKey is IYMBMPLOJXUTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-10(2)18-9-16-7-12(18)8-17-14-6-11(3)4-5-13(14)15/h4-7,9-10,17H,8H2,1-3H3.
What are the key properties of 2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
2-chloro-5-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 2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 107631241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).