N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride

C11H16Cl3N — CID 176884275

IUPACN-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
SMILESCC(Cl)N(CCCl)Cc1ccccc1.Cl
InChIInChI=1S/C11H15Cl2N.ClH/c1-10(13)14(8-7-12)9-11-5-3-2-4-6-11;/h2-6,10H,7-9H2,1H3;1H
InChIKeyYXCUKUZTMKDVIR-UHFFFAOYSA-N
MW268.62 g/mol
LogP3.73
Rot. Bonds5

About N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride

N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride (PubChem CID 176884275) has the molecular formula C11H16Cl3N and a molecular weight of 268.62 g/mol. Its IUPAC name is N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
PubChem CID176884275
Molecular FormulaC11H16Cl3N
Molecular Weight268.62 g/mol
Exact Mass267.03
IUPAC NameN-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
SMILESCC(Cl)N(CCCl)Cc1ccccc1.Cl
InChIInChI=1S/C11H15Cl2N.ClH/c1-10(13)14(8-7-12)9-11-5-3-2-4-6-11;/h2-6,10H,7-9H2,1H3;1H
InChIKeyYXCUKUZTMKDVIR-UHFFFAOYSA-N
XLogP3.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid
CID 54043437
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N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride
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N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
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CID 138396514
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N-benzyl-N-(2-bromoethyl)propan-2-amine
CID 61289329
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride?
The IUPAC name of N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride (CID 176884275) is N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride.
What is the SMILES notation for N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride?
The canonical SMILES for N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride is CC(Cl)N(CCCl)Cc1ccccc1.Cl.
What is the InChIKey of N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride?
The InChIKey is YXCUKUZTMKDVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2N.ClH/c1-10(13)14(8-7-12)9-11-5-3-2-4-6-11;/h2-6,10H,7-9H2,1H3;1H.
What are the key properties of N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride?
N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride has a molecular weight of 268.62 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride is sourced from PubChem (CID 176884275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).