N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine

C14H18ClN3 — CID 167225964

IUPACN-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine
SMILESCC(Cl)CN(Cc1ccccc1)Cc1cnc[nH]1
InChIInChI=1S/C14H18ClN3/c1-12(15)8-18(10-14-7-16-11-17-14)9-13-5-3-2-4-6-13/h2-7,11-12H,8-10H2,1H3,(H,16,17)
InChIKeyUBBWNBAHAURGRY-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.04
Rot. Bonds6

About N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine

N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine (PubChem CID 167225964) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine
PubChem CID167225964
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC NameN-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine
SMILESCC(Cl)CN(Cc1ccccc1)Cc1cnc[nH]1
InChIInChI=1S/C14H18ClN3/c1-12(15)8-18(10-14-7-16-11-17-14)9-13-5-3-2-4-6-13/h2-7,11-12H,8-10H2,1H3,(H,16,17)
InChIKeyUBBWNBAHAURGRY-UHFFFAOYSA-N
XLogP3.04
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride
CID 22335194
N'-benzyl-N'-(1H-imidazol-5-ylmethyl)propane-1,3-diamine
CID 107367343
N-(1H-imidazol-5-ylmethyl)-N-phenylaniline
CID 59728125
N-(1H-imidazol-5-ylmethyl)-4-phenoxy-N-propan-2-ylaniline
CID 59728067
2-[benzyl-[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 67421786
5-(3-phenylpropyl)-1H-imidazole
CID 10035345
N-[2-(1H-imidazol-5-yl)ethyl]-2-phenylethanamine
CID 11820597
2-amino-N,N-dibenzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide
CID 161184673
2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid
CID 67430533
N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-1-phenylpropan-1-amine
CID 65231921
(2R)-N,N-dibenzyl-2-chloro-2-phenylethanamine
CID 92858642
N'-benzyl-N-(1H-imidazol-5-ylmethyl)-N'-methylpropane-1,3-diamine
CID 62761727

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine?
The IUPAC name of N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine (CID 167225964) is N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine.
What is the SMILES notation for N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine?
The canonical SMILES for N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine is CC(Cl)CN(Cc1ccccc1)Cc1cnc[nH]1.
What is the InChIKey of N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine?
The InChIKey is UBBWNBAHAURGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-12(15)8-18(10-14-7-16-11-17-14)9-13-5-3-2-4-6-13/h2-7,11-12H,8-10H2,1H3,(H,16,17).
What are the key properties of N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine?
N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine has a molecular weight of 263.77 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine is sourced from PubChem (CID 167225964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).