2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride

C28H39Cl3N4 — CID 158216351

IUPAC2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride
SMILESCN(CCCl)CCCl.Cc1cccc(C2(C#N)CCN(C)CC2)c1.Cc1cccc(CC#N)c1.Cl
InChIInChI=1S/C14H18N2.C9H9N.C5H11Cl2N.ClH/c1-12-4-3-5-13(10-12)14(11-15)6-8-16(2)9-7-14;1-8-3-2-4-9(7-8)5-6-10;1-8(4-2-6)5-3-7;/h3-5,10H,6-9H2,1-2H3;2-4,7H,5H2,1H3;2-5H2,1H3;1H
InChIKeyPRNAXWOIWCBGPV-UHFFFAOYSA-N
MW538.01 g/mol
LogP6.36
Rot. Bonds6

About 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride

2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride (PubChem CID 158216351) has the molecular formula C28H39Cl3N4 and a molecular weight of 538.01 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride
PubChem CID158216351
Molecular FormulaC28H39Cl3N4
Molecular Weight538.01 g/mol
Exact Mass536.22
IUPAC Name2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride
SMILESCN(CCCl)CCCl.Cc1cccc(C2(C#N)CCN(C)CC2)c1.Cc1cccc(CC#N)c1.Cl
InChIInChI=1S/C14H18N2.C9H9N.C5H11Cl2N.ClH/c1-12-4-3-5-13(10-12)14(11-15)6-8-16(2)9-7-14;1-8-3-2-4-9(7-8)5-6-10;1-8(4-2-6)5-3-7;/h3-5,10H,6-9H2,1-2H3;2-4,7H,5H2,1H3;2-5H2,1H3;1H
InChIKeyPRNAXWOIWCBGPV-UHFFFAOYSA-N
XLogP6.36
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.01
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride (CID 158216351) is 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride is CN(CCCl)CCCl.Cc1cccc(C2(C#N)CCN(C)CC2)c1.Cc1cccc(CC#N)c1.Cl.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride?
The InChIKey is PRNAXWOIWCBGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.C9H9N.C5H11Cl2N.ClH/c1-12-4-3-5-13(10-12)14(11-15)6-8-16(2)9-7-14;1-8-3-2-4-9(7-8)5-6-10;1-8(4-2-6)5-3-7;/h3-5,10H,6-9H2,1-2H3;2-4,7H,5H2,1H3;2-5H2,1H3;1H.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride?
2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride has a molecular weight of 538.01 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride is sourced from PubChem (CID 158216351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).