3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile

C21H34N2 — CID 129022754

IUPAC3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile
SMILESCCCCCC(C)(CCC)C(C#N)NC(CC)c1ccccc1
InChIInChI=1S/C21H34N2/c1-5-8-12-16-21(4,15-6-2)20(17-22)23-19(7-3)18-13-10-9-11-14-18/h9-11,13-14,19-20,23H,5-8,12,15-16H2,1-4H3
InChIKeyBFVDKTGTXYPYLL-UHFFFAOYSA-N
MW314.52 g/mol
LogP6.01
Rot. Bonds11

About 3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile

3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile (PubChem CID 129022754) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile.

Molecular Properties

Compound Name3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile
PubChem CID129022754
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile
SMILESCCCCCC(C)(CCC)C(C#N)NC(CC)c1ccccc1
InChIInChI=1S/C21H34N2/c1-5-8-12-16-21(4,15-6-2)20(17-22)23-19(7-3)18-13-10-9-11-14-18/h9-11,13-14,19-20,23H,5-8,12,15-16H2,1-4H3
InChIKeyBFVDKTGTXYPYLL-UHFFFAOYSA-N
XLogP6.01
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 56.01
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

2-[(2-hydroxy-1-phenylethyl)amino]-3,3-dimethylbutanenitrile
CID 76810844
N-(1-phenylpropyl)undecan-6-amine
CID 63477274
3-(1-phenylpropylamino)butanenitrile
CID 62306250
3,3,3-trifluoro-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]propanenitrile
CID 101415979
2-[(2-hydroxy-1-phenylethyl)amino]-2-methylheptan-1-ol
CID 175082218
(1S)-1-phenyl-N-propan-2-ylpropan-1-amine
CID 14387504
N-pentan-3-yl-1-phenylpentan-1-amine
CID 43756569
(2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile
CID 101095411
2-(benzhydrylamino)hexanenitrile
CID 135055567
N-(2,2-dimethylpropyl)-1-phenylhexan-1-amine
CID 63452356
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
ethane;2-phenylbutanenitrile
CID 91343198

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile?
The IUPAC name of 3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile (CID 129022754) is 3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile.
What is the SMILES notation for 3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile?
The canonical SMILES for 3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile is CCCCCC(C)(CCC)C(C#N)NC(CC)c1ccccc1.
What is the InChIKey of 3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile?
The InChIKey is BFVDKTGTXYPYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2/c1-5-8-12-16-21(4,15-6-2)20(17-22)23-19(7-3)18-13-10-9-11-14-18/h9-11,13-14,19-20,23H,5-8,12,15-16H2,1-4H3.
What are the key properties of 3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile?
3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile has a molecular weight of 314.52 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-phenylpropylamino)-3-propyloctanenitrile is sourced from PubChem (CID 129022754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).