2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile

C14H21N3 — CID 112500742

IUPAC2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)NCCCN(C)C)cc1
InChIInChI=1S/C14H21N3/c1-12-5-7-13(8-6-12)14(11-15)16-9-4-10-17(2)3/h5-8,14,16H,4,9-10H2,1-3H3
InChIKeyFDKJRTOJNXJDFJ-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.10
Rot. Bonds6

About 2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile

2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile (PubChem CID 112500742) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile
PubChem CID112500742
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)NCCCN(C)C)cc1
InChIInChI=1S/C14H21N3/c1-12-5-7-13(8-6-12)14(11-15)16-9-4-10-17(2)3/h5-8,14,16H,4,9-10H2,1-3H3
InChIKeyFDKJRTOJNXJDFJ-UHFFFAOYSA-N
XLogP2.10
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile
CID 84817292
2-(2-methoxyethylamino)-2-(4-methylphenyl)acetonitrile
CID 62542043
2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile
CID 54889344
2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 4253042
2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354695
N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide
CID 84816804
2-[2-(dimethylamino)ethylamino]-2-(2,4-dimethylphenyl)acetonitrile
CID 54889435
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323
2-(benzylamino)-2-(4-methylphenyl)acetonitrile
CID 15852212
2-[3-(dimethylamino)propylamino]-2-(1H-indol-3-yl)acetonitrile
CID 84817313
2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 81437582
2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 55104852

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile?
The IUPAC name of 2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile (CID 112500742) is 2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile is Cc1ccc(C(C#N)NCCCN(C)C)cc1.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile?
The InChIKey is FDKJRTOJNXJDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-12-5-7-13(8-6-12)14(11-15)16-9-4-10-17(2)3/h5-8,14,16H,4,9-10H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile?
2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile has a molecular weight of 231.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 112500742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).