3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile

C16H24N2 — CID 62648165

IUPAC3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile
SMILESCC(C#N)CNC(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H24N2/c1-13(11-17)12-18-15(10-16(2,3)4)14-8-6-5-7-9-14/h5-9,13,15,18H,10,12H2,1-4H3
InChIKeyHJKLQFDRFPBDQE-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.91
Rot. Bonds5

About 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile

3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile (PubChem CID 62648165) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile
PubChem CID62648165
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile
SMILESCC(C#N)CNC(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H24N2/c1-13(11-17)12-18-15(10-16(2,3)4)14-8-6-5-7-9-14/h5-9,13,15,18H,10,12H2,1-4H3
InChIKeyHJKLQFDRFPBDQE-UHFFFAOYSA-N
XLogP3.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-1-[(3,3,3-trifluoro-1-phenylpropyl)amino]pentan-2-ol
CID 107151412
2-methyl-3-[[(2-methylphenyl)-phenylmethyl]amino]propanenitrile
CID 79471754
N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine
CID 106209698
3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile
CID 102905343
N-[(2-chlorophenyl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine
CID 43740426
4-[(3,3-dimethyl-1-phenylbutyl)amino]-3,3-dimethylbutan-1-ol
CID 103921676
3,3-dimethyl-N-[3-(2-methylpropoxy)propyl]-1-phenylbutan-1-amine
CID 43770151
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
CID 106427012
3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile
CID 112676990
[1-[[(3,3-dimethyl-1-phenylbutyl)amino]methyl]cyclopropyl]methanol
CID 115454441
3,3-dimethyl-1-phenyl-N-(pyrimidin-5-ylmethyl)butan-1-amine
CID 62758422

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile?
The IUPAC name of 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile (CID 62648165) is 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile is CC(C#N)CNC(CC(C)(C)C)c1ccccc1.
What is the InChIKey of 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile?
The InChIKey is HJKLQFDRFPBDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-13(11-17)12-18-15(10-16(2,3)4)14-8-6-5-7-9-14/h5-9,13,15,18H,10,12H2,1-4H3.
What are the key properties of 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile?
3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile has a molecular weight of 244.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile is sourced from PubChem (CID 62648165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).