N-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride

C17H18ClN3 — CID 11957448

IUPACN-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride
SMILESCl.c1ccc(CN(Cc2ncc[nH]2)c2ccccc2)cc1
InChIInChI=1S/C17H17N3.ClH/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;/h1-12H,13-14H2,(H,18,19);1H
InChIKeyFEGZBVFKDOUDFN-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.04
Rot. Bonds5

About N-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride

N-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride (PubChem CID 11957448) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is N-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride.

Molecular Properties

Compound NameN-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride
PubChem CID11957448
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC NameN-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride
SMILESCl.c1ccc(CN(Cc2ncc[nH]2)c2ccccc2)cc1
InChIInChI=1S/C17H17N3.ClH/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;/h1-12H,13-14H2,(H,18,19);1H
InChIKeyFEGZBVFKDOUDFN-UHFFFAOYSA-N
XLogP4.04
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride?
The IUPAC name of N-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride (CID 11957448) is N-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride.
What is the SMILES notation for N-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride?
The canonical SMILES for N-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride is Cl.c1ccc(CN(Cc2ncc[nH]2)c2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride?
The InChIKey is FEGZBVFKDOUDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3.ClH/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;/h1-12H,13-14H2,(H,18,19);1H.
What are the key properties of N-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride?
N-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride has a molecular weight of 299.81 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1H-imidazol-2-ylmethyl)aniline;hydrochloride is sourced from PubChem (CID 11957448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).