2-[1-(dimethylamino)propyl-methylamino]acetonitrile

C8H17N3 — CID 141002241

IUPAC2-[1-(dimethylamino)propyl-methylamino]acetonitrile
SMILESCCC(N(C)C)N(C)CC#N
InChIInChI=1S/C8H17N3/c1-5-8(10(2)3)11(4)7-6-9/h8H,5,7H2,1-4H3
InChIKeyYFQLTAIQFNYUCW-UHFFFAOYSA-N
MW155.24 g/mol
LogP0.74
Rot. Bonds4

About 2-[1-(dimethylamino)propyl-methylamino]acetonitrile

2-[1-(dimethylamino)propyl-methylamino]acetonitrile (PubChem CID 141002241) has the molecular formula C8H17N3 and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-[1-(dimethylamino)propyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[1-(dimethylamino)propyl-methylamino]acetonitrile
PubChem CID141002241
Molecular FormulaC8H17N3
Molecular Weight155.24 g/mol
Exact Mass155.14
IUPAC Name2-[1-(dimethylamino)propyl-methylamino]acetonitrile
SMILESCCC(N(C)C)N(C)CC#N
InChIInChI=1S/C8H17N3/c1-5-8(10(2)3)11(4)7-6-9/h8H,5,7H2,1-4H3
InChIKeyYFQLTAIQFNYUCW-UHFFFAOYSA-N
XLogP0.74
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile
CID 115687898
2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile
CID 131212061
2-[cyanomethyl(methyl)amino]butanamide
CID 62900421
ethyl 2-[cyanomethyl(methyl)amino]butanoate
CID 64660730
N-methyl-N-prop-2-ynylbutan-2-amine
CID 3072560
(2S)-N-methyl-N-prop-2-ynylbutan-2-amine
CID 15688751
1-N',1-N'-diiodo-1-N,1-N-dimethylpropane-1,1-diamine
CID 175405090
N-methyl-N-prop-2-ynylbutan-2-amine;hydrochloride
CID 3072559
3-(dimethylamino)-2-ethylpentanenitrile
CID 116913659
2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetonitrile
CID 51075291
2-[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]acetonitrile
CID 94600297
(2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile
CID 18664112

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)propyl-methylamino]acetonitrile?
The IUPAC name of 2-[1-(dimethylamino)propyl-methylamino]acetonitrile (CID 141002241) is 2-[1-(dimethylamino)propyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[1-(dimethylamino)propyl-methylamino]acetonitrile?
The canonical SMILES for 2-[1-(dimethylamino)propyl-methylamino]acetonitrile is CCC(N(C)C)N(C)CC#N.
What is the InChIKey of 2-[1-(dimethylamino)propyl-methylamino]acetonitrile?
The InChIKey is YFQLTAIQFNYUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3/c1-5-8(10(2)3)11(4)7-6-9/h8H,5,7H2,1-4H3.
What are the key properties of 2-[1-(dimethylamino)propyl-methylamino]acetonitrile?
2-[1-(dimethylamino)propyl-methylamino]acetonitrile has a molecular weight of 155.24 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)propyl-methylamino]acetonitrile is sourced from PubChem (CID 141002241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).