3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile

C16H25N3 — CID 103958768

IUPAC3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile
SMILESCC[C@H](N)c1ccccc1N(CCC#N)CC(C)C
InChIInChI=1S/C16H25N3/c1-4-15(18)14-8-5-6-9-16(14)19(11-7-10-17)12-13(2)3/h5-6,8-9,13,15H,4,7,11-12,18H2,1-3H3/t15-/m0/s1
InChIKeyPBGIWMLYZNLMJP-HNNXBMFYSA-N
MW259.40 g/mol
LogP3.47
Rot. Bonds7

About 3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile

3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile (PubChem CID 103958768) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile
PubChem CID103958768
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile
SMILESCC[C@H](N)c1ccccc1N(CCC#N)CC(C)C
InChIInChI=1S/C16H25N3/c1-4-15(18)14-8-5-6-9-16(14)19(11-7-10-17)12-13(2)3/h5-6,8-9,13,15H,4,7,11-12,18H2,1-3H3/t15-/m0/s1
InChIKeyPBGIWMLYZNLMJP-HNNXBMFYSA-N
XLogP3.47
TPSA53.05 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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 115995090
3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile
CID 115994820
3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661505
2-[(1R)-1-aminoethyl]-N-ethyl-N-(2-methylpropyl)aniline
CID 78935741
2-[2-(1-aminopropyl)-N-ethylanilino]ethanol
CID 112677936
3-[2-(1-aminoethyl)-N-methylanilino]propanenitrile
CID 43188866
2-(1-aminopropyl)-N,N-dimethylaniline
CID 112704132
3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76917421
3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile
CID 63368817
N'-[2-(1-aminopropyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102994199
2-(1-aminopropyl)-N-ethyl-N-(2-methoxyethyl)aniline
CID 112678005
1-[2-[(1R)-1-aminopropyl]-N-ethylanilino]-2-methylpropan-2-ol
CID 103959017

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile?
The IUPAC name of 3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile (CID 103958768) is 3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile.
What is the SMILES notation for 3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile?
The canonical SMILES for 3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile is CC[C@H](N)c1ccccc1N(CCC#N)CC(C)C.
What is the InChIKey of 3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile?
The InChIKey is PBGIWMLYZNLMJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3/c1-4-15(18)14-8-5-6-9-16(14)19(11-7-10-17)12-13(2)3/h5-6,8-9,13,15H,4,7,11-12,18H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile?
3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile has a molecular weight of 259.40 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile is sourced from PubChem (CID 103958768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).