N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride

C16H20Cl2N2 — CID 3053599

IUPACN-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride
SMILESCl.ClCCN(CCc1ccccn1)Cc1ccccc1
InChIInChI=1S/C16H19ClN2.ClH/c17-10-13-19(14-15-6-2-1-3-7-15)12-9-16-8-4-5-11-18-16;/h1-8,11H,9-10,12-14H2;1H
InChIKeyCOBDDUOGKDHQNM-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.79
Rot. Bonds7

About N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride

N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride (PubChem CID 3053599) has the molecular formula C16H20Cl2N2 and a molecular weight of 311.26 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride
PubChem CID3053599
Molecular FormulaC16H20Cl2N2
Molecular Weight311.26 g/mol
Exact Mass310.10
IUPAC NameN-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride
SMILESCl.ClCCN(CCc1ccccn1)Cc1ccccc1
InChIInChI=1S/C16H19ClN2.ClH/c17-10-13-19(14-15-6-2-1-3-7-15)12-9-16-8-4-5-11-18-16;/h1-8,11H,9-10,12-14H2;1H
InChIKeyCOBDDUOGKDHQNM-UHFFFAOYSA-N
XLogP3.79
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.79
H-Bond Donors ≤ 50
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'-(2-pyridin-2-ylethyl)propane-1,3-diamine
CID 107367067
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928
N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
CID 101335299
N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
CID 138396514
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride
CID 54598955
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
2-chloro-N-(2-chloroethyl)-N-[(4-pyridin-2-ylphenyl)methyl]ethanamine
CID 11034223
2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol
CID 15244964
N'-(2-phenylethyl)-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 120871869
N-benzyl-N-methyl-2-pyridin-2-ylethanamine;oxalic acid
CID 17384893
copper(1+);N-[dideuterio(phenyl)methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;hexafluorophosphate
CID 11168508

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride?
The IUPAC name of N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride (CID 3053599) is N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride is Cl.ClCCN(CCc1ccccn1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride?
The InChIKey is COBDDUOGKDHQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2.ClH/c17-10-13-19(14-15-6-2-1-3-7-15)12-9-16-8-4-5-11-18-16;/h1-8,11H,9-10,12-14H2;1H.
What are the key properties of N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride?
N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride has a molecular weight of 311.26 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride is sourced from PubChem (CID 3053599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).