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

C8H16N2 — CID 16748472

IUPAC4-[methyl(propan-2-yl)amino]butanenitrile
SMILESCC(C)N(C)CCCC#N
InChIInChI=1S/C8H16N2/c1-8(2)10(3)7-5-4-6-9/h8H,4-5,7H2,1-3H3
InChIKeyDBHFHGLQXFGRCB-UHFFFAOYSA-N
MW140.23 g/mol
LogP1.63
Rot. Bonds4

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

4-[methyl(propan-2-yl)amino]butanenitrile (PubChem CID 16748472) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 4-[methyl(propan-2-yl)amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl(propan-2-yl)amino]butanenitrile
PubChem CID16748472
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name4-[methyl(propan-2-yl)amino]butanenitrile
SMILESCC(C)N(C)CCCC#N
InChIInChI=1S/C8H16N2/c1-8(2)10(3)7-5-4-6-9/h8H,4-5,7H2,1-3H3
InChIKeyDBHFHGLQXFGRCB-UHFFFAOYSA-N
XLogP1.63
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(propan-2-yl)amino]butanenitrile?
The IUPAC name of 4-[methyl(propan-2-yl)amino]butanenitrile (CID 16748472) is 4-[methyl(propan-2-yl)amino]butanenitrile.
What is the SMILES notation for 4-[methyl(propan-2-yl)amino]butanenitrile?
The canonical SMILES for 4-[methyl(propan-2-yl)amino]butanenitrile is CC(C)N(C)CCCC#N.
What is the InChIKey of 4-[methyl(propan-2-yl)amino]butanenitrile?
The InChIKey is DBHFHGLQXFGRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-8(2)10(3)7-5-4-6-9/h8H,4-5,7H2,1-3H3.
What are the key properties of 4-[methyl(propan-2-yl)amino]butanenitrile?
4-[methyl(propan-2-yl)amino]butanenitrile has a molecular weight of 140.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(propan-2-yl)amino]butanenitrile is sourced from PubChem (CID 16748472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).