2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile

C11H12Cl2N2 — CID 61035372

IUPAC2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile
SMILESCCN(CC#N)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2/c1-2-15(6-5-14)8-9-3-4-10(12)11(13)7-9/h3-4,7H,2,6,8H2,1H3
InChIKeyWLSFISGJYMFEBR-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.34
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile

2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile (PubChem CID 61035372) has the molecular formula C11H12Cl2N2 and a molecular weight of 243.14 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile
PubChem CID61035372
Molecular FormulaC11H12Cl2N2
Molecular Weight243.14 g/mol
Exact Mass242.04
IUPAC Name2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile
SMILESCCN(CC#N)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2/c1-2-15(6-5-14)8-9-3-4-10(12)11(13)7-9/h3-4,7H,2,6,8H2,1H3
InChIKeyWLSFISGJYMFEBR-UHFFFAOYSA-N
XLogP3.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-1-pyrrolidineethanamine
CID 126388
N1-(2-(3,4-Dichlorophenyl)ethyl)-N1,N2,N2-trimethyl-1,2-ethanediamine
CID 188914
1-(2-(3,4-Dichlorophenyl)ethyl)-4-methylpiperazine
CID 574780
1-[2-(3,4-Dichlorophenyl)ethyl]-4-propylpiperazine
CID 587944
Lauryldimethyl-3,4-dichlorobenzylammonium chloride
CID 7605
1-Benzyl-4-(3,4-dichlorobenzyl)piperazine
CID 764022
(2-Azepan-1-yl-ethyl)-[2-(3,4-dichloro-phenyl)-ethyl]-methyl-amine
CID 5026275
1-Pyrrolidineethanamine, N-(2-(3,4-dichlorophenyl)ethyl)-N-ethyl-
CID 9796923
(3,4-Dichloro-benzyl)-methyl-(2-pyrrolidin-1-yl-ethyl)-amine
CID 15113313
1-Butyl-4-[2-(3,4-dichloro-phenyl)-ethyl]-piperazine
CID 44313950
1-(3,4-Dichlorobenzyl)azepane
CID 791302
4-(3,4-Dichlorobenzyl)thiomorpholine
CID 793280

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile (CID 61035372) is 2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile is CCN(CC#N)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile?
The InChIKey is WLSFISGJYMFEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2/c1-2-15(6-5-14)8-9-3-4-10(12)11(13)7-9/h3-4,7H,2,6,8H2,1H3.
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile?
2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile has a molecular weight of 243.14 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile is sourced from PubChem (CID 61035372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).