3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile

C12H17N3O — CID 123816613

IUPAC3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile
SMILESCCCC(C)(O)Nc1ccc(C#N)cc1N
InChIInChI=1S/C12H17N3O/c1-3-6-12(2,16)15-11-5-4-9(8-13)7-10(11)14/h4-5,7,15-16H,3,6,14H2,1-2H3
InChIKeyVWRNGFQMTWIDDU-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.06
Rot. Bonds4

About 3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile

3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile (PubChem CID 123816613) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile
PubChem CID123816613
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile
SMILESCCCC(C)(O)Nc1ccc(C#N)cc1N
InChIInChI=1S/C12H17N3O/c1-3-6-12(2,16)15-11-5-4-9(8-13)7-10(11)14/h4-5,7,15-16H,3,6,14H2,1-2H3
InChIKeyVWRNGFQMTWIDDU-UHFFFAOYSA-N
XLogP2.06
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile
CID 115127525
N-(2-amino-4-cyanophenyl)-2,2-dimethylpropanamide
CID 78965394
3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile
CID 114099212
3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile
CID 103865892
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
ethyl 4-(2-amino-4-cyanoanilino)butanoate
CID 64577491
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
CID 65122900
3-amino-4-(hexan-2-ylamino)benzonitrile
CID 62196415
3-amino-4-(1-cyclohexylpropylamino)benzonitrile
CID 62405724
3-amino-4-(2,2-difluoroethylamino)benzonitrile
CID 115405395
3-amino-4-(octan-4-ylamino)benzonitrile
CID 114137975

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile?
The IUPAC name of 3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile (CID 123816613) is 3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile?
The canonical SMILES for 3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile is CCCC(C)(O)Nc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile?
The InChIKey is VWRNGFQMTWIDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-3-6-12(2,16)15-11-5-4-9(8-13)7-10(11)14/h4-5,7,15-16H,3,6,14H2,1-2H3.
What are the key properties of 3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile?
3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile has a molecular weight of 219.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile is sourced from PubChem (CID 123816613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).