3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile

C17H26N2 — CID 102905343

IUPAC3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile
SMILESCC(C)C(CNC(CC#N)c1ccccc1)C(C)C
InChIInChI=1S/C17H26N2/c1-13(2)16(14(3)4)12-19-17(10-11-18)15-8-6-5-7-9-15/h5-9,13-14,16-17,19H,10,12H2,1-4H3
InChIKeyNTHFJSYWDIFPGX-UHFFFAOYSA-N
MW258.41 g/mol
LogP4.16
Rot. Bonds7

About 3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile

3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile (PubChem CID 102905343) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile
PubChem CID102905343
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile
SMILESCC(C)C(CNC(CC#N)c1ccccc1)C(C)C
InChIInChI=1S/C17H26N2/c1-13(2)16(14(3)4)12-19-17(10-11-18)15-8-6-5-7-9-15/h5-9,13-14,16-17,19H,10,12H2,1-4H3
InChIKeyNTHFJSYWDIFPGX-UHFFFAOYSA-N
XLogP4.16
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylbutylamino)-3-phenylpropanenitrile
CID 62778386
3-methyl-N-(3-methyl-1-phenylbutyl)-2-propan-2-ylbutan-1-amine
CID 102904029
3-(1-phenylpropylamino)butanenitrile
CID 62306250
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81347485
3-[(2-methylphenyl)methylamino]-3-phenylpropanenitrile
CID 55117724
3-(pent-3-ynylamino)-3-phenylpropanenitrile
CID 116643737
3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81390162
3-[2-(2-methylphenyl)ethylamino]-3-phenylpropanenitrile
CID 79749127
3-(2-methylsulfanylanilino)-3-phenylpropanenitrile
CID 107644742
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81354880
3-[5-(diethylamino)pentan-2-ylamino]-3-phenylpropanenitrile
CID 62780546
3-[2-(2-methoxyethoxy)ethylamino]-3-phenylpropanenitrile
CID 62780401

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile?
The IUPAC name of 3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile (CID 102905343) is 3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile?
The canonical SMILES for 3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile is CC(C)C(CNC(CC#N)c1ccccc1)C(C)C.
What is the InChIKey of 3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile?
The InChIKey is NTHFJSYWDIFPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-13(2)16(14(3)4)12-19-17(10-11-18)15-8-6-5-7-9-15/h5-9,13-14,16-17,19H,10,12H2,1-4H3.
What are the key properties of 3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile?
3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile has a molecular weight of 258.41 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile is sourced from PubChem (CID 102905343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).