N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride

C13H18Cl3N3 — CID 22335194

IUPACN-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride
SMILESCl.Cl.ClCCN(Cc1ccccc1)Cc1cnc[nH]1
InChIInChI=1S/C13H16ClN3.2ClH/c14-6-7-17(10-13-8-15-11-16-13)9-12-4-2-1-3-5-12;;/h1-5,8,11H,6-7,9-10H2,(H,15,16);2*1H
InChIKeyNRTFFPXBXVACLE-UHFFFAOYSA-N
MW322.67 g/mol
LogP3.49
Rot. Bonds6

About N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride

N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride (PubChem CID 22335194) has the molecular formula C13H18Cl3N3 and a molecular weight of 322.67 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride
PubChem CID22335194
Molecular FormulaC13H18Cl3N3
Molecular Weight322.67 g/mol
Exact Mass321.06
IUPAC NameN-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride
SMILESCl.Cl.ClCCN(Cc1ccccc1)Cc1cnc[nH]1
InChIInChI=1S/C13H16ClN3.2ClH/c14-6-7-17(10-13-8-15-11-16-13)9-12-4-2-1-3-5-12;;/h1-5,8,11H,6-7,9-10H2,(H,15,16);2*1H
InChIKeyNRTFFPXBXVACLE-UHFFFAOYSA-N
XLogP3.49
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 53.49
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-N'-(1H-imidazol-5-ylmethyl)propane-1,3-diamine
CID 107367343
N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine
CID 167225964
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 2777881
N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
CID 138396514
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928
N-benzyl-2-chloro-N-(pyridin-3-ylmethyl)ethanamine
CID 63389648
N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride
CID 54598955
N-(1H-imidazol-5-ylmethyl)-N-phenylaniline
CID 59728125
(E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine
CID 107900965
N-benzyl-N-[3-(1H-imidazol-5-yl)propyl]formamide
CID 142002691
5-(3-phenylpropyl)-1H-imidazole
CID 10035345
N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine
CID 55182943

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride?
The IUPAC name of N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride (CID 22335194) is N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride.
What is the SMILES notation for N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride?
The canonical SMILES for N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride is Cl.Cl.ClCCN(Cc1ccccc1)Cc1cnc[nH]1.
What is the InChIKey of N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride?
The InChIKey is NRTFFPXBXVACLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3.2ClH/c14-6-7-17(10-13-8-15-11-16-13)9-12-4-2-1-3-5-12;;/h1-5,8,11H,6-7,9-10H2,(H,15,16);2*1H.
What are the key properties of N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride?
N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride has a molecular weight of 322.67 g/mol, XLogP of 3.49, 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)ethanamine;dihydrochloride is sourced from PubChem (CID 22335194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).