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

C11H15N3O — CID 83177951

IUPAC3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
SMILESCC(CCO)Nc1ccc(C#N)cc1N
InChIInChI=1S/C11H15N3O/c1-8(4-5-15)14-11-3-2-9(7-12)6-10(11)13/h2-3,6,8,14-15H,4-5,13H2,1H3
InChIKeyJFCZSEGMFUIQRO-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.32
Rot. Bonds4

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

3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile (PubChem CID 83177951) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
PubChem CID83177951
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
SMILESCC(CCO)Nc1ccc(C#N)cc1N
InChIInChI=1S/C11H15N3O/c1-8(4-5-15)14-11-3-2-9(7-12)6-10(11)13/h2-3,6,8,14-15H,4-5,13H2,1H3
InChIKeyJFCZSEGMFUIQRO-UHFFFAOYSA-N
XLogP1.32
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
3-amino-4-(hexan-2-ylamino)benzonitrile
CID 62196415
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83176852
3-(2-amino-4-iodoanilino)butan-1-ol
CID 83177225
3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile
CID 54953458
3-amino-4-(octan-4-ylamino)benzonitrile
CID 114137975
2-(2-amino-4-cyanoanilino)-N-ethyl-N-methylpropanamide
CID 103106779
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile
CID 63733387
4-methyl-3-(5-methylhexan-2-ylamino)benzonitrile
CID 63477258
3-amino-4-(dicyclopropylmethylamino)benzonitrile
CID 54958712

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile?
The IUPAC name of 3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile (CID 83177951) is 3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile?
The canonical SMILES for 3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile is CC(CCO)Nc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile?
The InChIKey is JFCZSEGMFUIQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-8(4-5-15)14-11-3-2-9(7-12)6-10(11)13/h2-3,6,8,14-15H,4-5,13H2,1H3.
What are the key properties of 3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile?
3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile has a molecular weight of 205.26 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile is sourced from PubChem (CID 83177951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).