3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline

C14H18ClN3 — CID 24947703

IUPAC3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline
SMILESCc1ccc(N(Cc2cnc[nH]2)C(C)C)cc1Cl
InChIInChI=1S/C14H18ClN3/c1-10(2)18(8-12-7-16-9-17-12)13-5-4-11(3)14(15)6-13/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyJRDLLYOPQMUKNQ-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.79
Rot. Bonds4

About 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline

3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline (PubChem CID 24947703) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline
PubChem CID24947703
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline
SMILESCc1ccc(N(Cc2cnc[nH]2)C(C)C)cc1Cl
InChIInChI=1S/C14H18ClN3/c1-10(2)18(8-12-7-16-9-17-12)13-5-4-11(3)14(15)6-13/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyJRDLLYOPQMUKNQ-UHFFFAOYSA-N
XLogP3.79
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline?
The IUPAC name of 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline (CID 24947703) is 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline.
What is the SMILES notation for 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline?
The canonical SMILES for 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline is Cc1ccc(N(Cc2cnc[nH]2)C(C)C)cc1Cl.
What is the InChIKey of 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline?
The InChIKey is JRDLLYOPQMUKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-10(2)18(8-12-7-16-9-17-12)13-5-4-11(3)14(15)6-13/h4-7,9-10H,8H2,1-3H3,(H,16,17).
What are the key properties of 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline?
3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline has a molecular weight of 263.77 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-methyl-N-propan-2-ylaniline is sourced from PubChem (CID 24947703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).