(2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile

C10H14N4 — CID 18664112

IUPAC(2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile
SMILESCCC(C)[C@@H](C#N)N(CC#N)CC#N
InChIInChI=1S/C10H14N4/c1-3-9(2)10(8-13)14(6-4-11)7-5-12/h9-10H,3,6-7H2,1-2H3/t9?,10-/m1/s1
InChIKeyGOBPVSVYJBOAML-QVDQXJPCSA-N
MW190.25 g/mol
LogP1.27
Rot. Bonds5

About (2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile

(2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile (PubChem CID 18664112) has the molecular formula C10H14N4 and a molecular weight of 190.25 g/mol. Its IUPAC name is (2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile.

Molecular Properties

Compound Name(2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile
PubChem CID18664112
Molecular FormulaC10H14N4
Molecular Weight190.25 g/mol
Exact Mass190.12
IUPAC Name(2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile
SMILESCCC(C)[C@@H](C#N)N(CC#N)CC#N
InChIInChI=1S/C10H14N4/c1-3-9(2)10(8-13)14(6-4-11)7-5-12/h9-10H,3,6-7H2,1-2H3/t9?,10-/m1/s1
InChIKeyGOBPVSVYJBOAML-QVDQXJPCSA-N
XLogP1.27
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)-4-methoxy-3-methylbutanenitrile
CID 116502678
ethyl 2-[bis(cyanomethyl)amino]butanoate
CID 64661054
2,6-bis[bis(cyanomethyl)amino]heptanedinitrile
CID 22446583
3-(dimethylamino)-2-ethylpentanenitrile
CID 116913659
2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile
CID 115687898
2-[1-(dimethylamino)propyl-methylamino]acetonitrile
CID 141002241
2-ethyl-3-hydroxy-4-methylhexanenitrile
CID 79137275
3-[cyanomethyl(propan-2-yl)amino]propanoic acid
CID 60838486
sodium 2-methylbutanenitrile
CID 23346888
(3R,4R)-3,4-dimethylhexane;methane
CID 159261482
2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile
CID 71988819
ethyl 2-[cyanomethyl(propyl)amino]pentanoate
CID 83040932

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile?
The IUPAC name of (2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile (CID 18664112) is (2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile.
What is the SMILES notation for (2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile?
The canonical SMILES for (2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile is CCC(C)[C@@H](C#N)N(CC#N)CC#N.
What is the InChIKey of (2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile?
The InChIKey is GOBPVSVYJBOAML-QVDQXJPCSA-N. The full InChI is InChI=1S/C10H14N4/c1-3-9(2)10(8-13)14(6-4-11)7-5-12/h9-10H,3,6-7H2,1-2H3/t9?,10-/m1/s1.
What are the key properties of (2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile?
(2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile has a molecular weight of 190.25 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(cyanomethyl)amino]-3-methylpentanenitrile is sourced from PubChem (CID 18664112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).