3,4-bis[methyl(propan-2-yl)amino]butanenitrile

C12H25N3 — CID 177134525

IUPAC3,4-bis[methyl(propan-2-yl)amino]butanenitrile
SMILESCC(C)N(C)CC(CC#N)N(C)C(C)C
InChIInChI=1S/C12H25N3/c1-10(2)14(5)9-12(7-8-13)15(6)11(3)4/h10-12H,7,9H2,1-6H3
InChIKeyMRZUJSHALLSQKP-UHFFFAOYSA-N
MW211.35 g/mol
LogP1.95
Rot. Bonds6

About 3,4-bis[methyl(propan-2-yl)amino]butanenitrile

3,4-bis[methyl(propan-2-yl)amino]butanenitrile (PubChem CID 177134525) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 3,4-bis[methyl(propan-2-yl)amino]butanenitrile.

Molecular Properties

Compound Name3,4-bis[methyl(propan-2-yl)amino]butanenitrile
PubChem CID177134525
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name3,4-bis[methyl(propan-2-yl)amino]butanenitrile
SMILESCC(C)N(C)CC(CC#N)N(C)C(C)C
InChIInChI=1S/C12H25N3/c1-10(2)14(5)9-12(7-8-13)15(6)11(3)4/h10-12H,7,9H2,1-6H3
InChIKeyMRZUJSHALLSQKP-UHFFFAOYSA-N
XLogP1.95
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Diethylaminobutyronitrile
CID 79262
4-Dipropylaminobutyronitrile
CID 98747
4-(Dibutylamino)butyronitrile
CID 52348
4-Diisopropylaminobutyronitrile
CID 83775
2-(Diethylamino)butanenitrile
CID 573911
2-(Diethylamino)pentanenitrile
CID 140520
2-(1,4-Dimethylpiperazin-2-yl)acetonitrile
CID 71756503
3-[Di(propan-2-yl)amino]propanenitrile
CID 19768177
Acetonitril=triethyl amine
CID 21421449
2-(Dipropylamino)butanenitrile
CID 12510990
2-(N,N-dibutylamino)pentanenitrile
CID 13446503
4-[Butyl(ethyl)amino]butanenitrile
CID 24694367

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[methyl(propan-2-yl)amino]butanenitrile?
The IUPAC name of 3,4-bis[methyl(propan-2-yl)amino]butanenitrile (CID 177134525) is 3,4-bis[methyl(propan-2-yl)amino]butanenitrile.
What is the SMILES notation for 3,4-bis[methyl(propan-2-yl)amino]butanenitrile?
The canonical SMILES for 3,4-bis[methyl(propan-2-yl)amino]butanenitrile is CC(C)N(C)CC(CC#N)N(C)C(C)C.
What is the InChIKey of 3,4-bis[methyl(propan-2-yl)amino]butanenitrile?
The InChIKey is MRZUJSHALLSQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-10(2)14(5)9-12(7-8-13)15(6)11(3)4/h10-12H,7,9H2,1-6H3.
What are the key properties of 3,4-bis[methyl(propan-2-yl)amino]butanenitrile?
3,4-bis[methyl(propan-2-yl)amino]butanenitrile has a molecular weight of 211.35 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[methyl(propan-2-yl)amino]butanenitrile is sourced from PubChem (CID 177134525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).