3-(3-methylbutylamino)-2-phenylpropanenitrile

C14H20N2 — CID 64533176

IUPAC3-(3-methylbutylamino)-2-phenylpropanenitrile
SMILESCC(C)CCNCC(C#N)c1ccccc1
InChIInChI=1S/C14H20N2/c1-12(2)8-9-16-11-14(10-15)13-6-4-3-5-7-13/h3-7,12,14,16H,8-9,11H2,1-2H3
InChIKeyCDSMVUQPZVDCOL-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.93
Rot. Bonds6

About 3-(3-methylbutylamino)-2-phenylpropanenitrile

3-(3-methylbutylamino)-2-phenylpropanenitrile (PubChem CID 64533176) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-(3-methylbutylamino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-methylbutylamino)-2-phenylpropanenitrile
PubChem CID64533176
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name3-(3-methylbutylamino)-2-phenylpropanenitrile
SMILESCC(C)CCNCC(C#N)c1ccccc1
InChIInChI=1S/C14H20N2/c1-12(2)8-9-16-11-14(10-15)13-6-4-3-5-7-13/h3-7,12,14,16H,8-9,11H2,1-2H3
InChIKeyCDSMVUQPZVDCOL-UHFFFAOYSA-N
XLogP2.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile
CID 64535404
3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile
CID 106246789
3-methyl-N-(2-phenylpropyl)butan-1-amine
CID 17207090
N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide
CID 64537210
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile
CID 64538244
3-(4-methylpentan-2-ylamino)-2-phenylpropanenitrile
CID 64535813
3-[[1-(dimethylamino)cyclobutyl]methylamino]-2-phenylpropanenitrile
CID 105416496
3-[2-(4-fluorophenyl)ethylamino]-2-phenylpropanenitrile
CID 64535575
3-(2-cyclohexyloxyethylamino)-2-phenylpropanenitrile
CID 64538669
3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile
CID 106011074
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
CID 106428236

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylamino)-2-phenylpropanenitrile?
The IUPAC name of 3-(3-methylbutylamino)-2-phenylpropanenitrile (CID 64533176) is 3-(3-methylbutylamino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3-methylbutylamino)-2-phenylpropanenitrile?
The canonical SMILES for 3-(3-methylbutylamino)-2-phenylpropanenitrile is CC(C)CCNCC(C#N)c1ccccc1.
What is the InChIKey of 3-(3-methylbutylamino)-2-phenylpropanenitrile?
The InChIKey is CDSMVUQPZVDCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-12(2)8-9-16-11-14(10-15)13-6-4-3-5-7-13/h3-7,12,14,16H,8-9,11H2,1-2H3.
What are the key properties of 3-(3-methylbutylamino)-2-phenylpropanenitrile?
3-(3-methylbutylamino)-2-phenylpropanenitrile has a molecular weight of 216.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylamino)-2-phenylpropanenitrile is sourced from PubChem (CID 64533176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).