3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile

C16H25N3 — CID 64538244

IUPAC3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile
SMILESCC(C)C(CN(C)C)NCC(C#N)c1ccccc1
InChIInChI=1S/C16H25N3/c1-13(2)16(12-19(3)4)18-11-15(10-17)14-8-6-5-7-9-14/h5-9,13,15-16,18H,11-12H2,1-4H3
InChIKeyFHSXGFVWVJWONI-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.47
Rot. Bonds7

About 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile

3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile (PubChem CID 64538244) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile
PubChem CID64538244
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile
SMILESCC(C)C(CN(C)C)NCC(C#N)c1ccccc1
InChIInChI=1S/C16H25N3/c1-13(2)16(12-19(3)4)18-11-15(10-17)14-8-6-5-7-9-14/h5-9,13,15-16,18H,11-12H2,1-4H3
InChIKeyFHSXGFVWVJWONI-UHFFFAOYSA-N
XLogP2.47
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylbutylamino)-2-phenylpropanenitrile
CID 64533176
3-(4-methylpentan-2-ylamino)-2-phenylpropanenitrile
CID 64535813
3-(4-methoxybutan-2-ylamino)-2-phenylpropanenitrile
CID 64605677
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-N'-hydroxy-2-phenylpropanimidamide
CID 77043954
3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile
CID 65313203
1-N,1-N,3-trimethyl-2-N-(1-phenylethyl)butane-1,2-diamine
CID 54954174
1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine
CID 62340036
2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 54958837
3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile
CID 64535404
2-phenyl-3-(1-pyridin-4-ylethylamino)propanenitrile
CID 64536611
3-[butan-2-yl(methyl)amino]-2-phenylpropanenitrile
CID 64538564
3-[[1-(dimethylamino)cyclobutyl]methylamino]-2-phenylpropanenitrile
CID 105416496

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile?
The IUPAC name of 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile (CID 64538244) is 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile?
The canonical SMILES for 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile is CC(C)C(CN(C)C)NCC(C#N)c1ccccc1.
What is the InChIKey of 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile?
The InChIKey is FHSXGFVWVJWONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-13(2)16(12-19(3)4)18-11-15(10-17)14-8-6-5-7-9-14/h5-9,13,15-16,18H,11-12H2,1-4H3.
What are the key properties of 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile?
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile has a molecular weight of 259.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile is sourced from PubChem (CID 64538244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).