3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile

C12H24N2 — CID 115254672

IUPAC3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile
SMILESCCCCCN(C)CC(C#N)C(C)C
InChIInChI=1S/C12H24N2/c1-5-6-7-8-14(4)10-12(9-13)11(2)3/h11-12H,5-8,10H2,1-4H3
InChIKeyZYGORCHXFXWHTF-UHFFFAOYSA-N
MW196.34 g/mol
LogP2.90
Rot. Bonds7

About 3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile

3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile (PubChem CID 115254672) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile
PubChem CID115254672
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile
SMILESCCCCCN(C)CC(C#N)C(C)C
InChIInChI=1S/C12H24N2/c1-5-6-7-8-14(4)10-12(9-13)11(2)3/h11-12H,5-8,10H2,1-4H3
InChIKeyZYGORCHXFXWHTF-UHFFFAOYSA-N
XLogP2.90
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 52.90
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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Related Compounds

2-methyl-3-[methyl(pentyl)amino]propanenitrile
CID 43294879
3-methyl-2-[[methyl(4-methylpentyl)amino]methyl]butanenitrile
CID 115254673
1-N,2-N,2-N-trimethyl-1-N-pentylpropane-1,2-diamine
CID 123552259
1-N-dodecyl-1-N,2-N,2-N-trimethylpropane-1,2-diamine
CID 139634498
1-[methyl(octyl)amino]propan-2-ol
CID 62333367
N-(2-chloropropyl)-N-methyldecan-1-amine
CID 63388081
1-N-decyl-1-N-methylpropane-1,2-diamine
CID 63758995
N-dodecyl-N,2-dimethyldodecan-1-amine
CID 167511099
2-[icosyl(methyl)amino]ethane-1,1-diol
CID 141462336
3-[dodecyl(methyl)amino]butanenitrile
CID 63517586
N-butyl-N-methylpentan-1-amine
CID 54060013
N-methyl-N-pentacosylpentacosan-1-amine
CID 118952569

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile (CID 115254672) is 3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile is CCCCCN(C)CC(C#N)C(C)C.
What is the InChIKey of 3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile?
The InChIKey is ZYGORCHXFXWHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-5-6-7-8-14(4)10-12(9-13)11(2)3/h11-12H,5-8,10H2,1-4H3.
What are the key properties of 3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile?
3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile has a molecular weight of 196.34 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile is sourced from PubChem (CID 115254672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).