4-amino-3-(3-hydroxybutylamino)benzonitrile

C11H15N3O — CID 104712041

IUPAC4-amino-3-(3-hydroxybutylamino)benzonitrile
SMILESCC(O)CCNc1cc(C#N)ccc1N
InChIInChI=1S/C11H15N3O/c1-8(15)4-5-14-11-6-9(7-12)2-3-10(11)13/h2-3,6,8,14-15H,4-5,13H2,1H3
InChIKeySPRRVNIWLPWQQS-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.32
Rot. Bonds4

About 4-amino-3-(3-hydroxybutylamino)benzonitrile

4-amino-3-(3-hydroxybutylamino)benzonitrile (PubChem CID 104712041) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-amino-3-(3-hydroxybutylamino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(3-hydroxybutylamino)benzonitrile
PubChem CID104712041
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name4-amino-3-(3-hydroxybutylamino)benzonitrile
SMILESCC(O)CCNc1cc(C#N)ccc1N
InChIInChI=1S/C11H15N3O/c1-8(15)4-5-14-11-6-9(7-12)2-3-10(11)13/h2-3,6,8,14-15H,4-5,13H2,1H3
InChIKeySPRRVNIWLPWQQS-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

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4-amino-3-(propan-2-ylamino)benzonitrile
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4-amino-3-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
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4-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827513
4-amino-3-(3-propoxypropylamino)benzonitrile
CID 113444258
3-amino-6-(3-hydroxybutylamino)pyridine-2-carbonitrile
CID 103468589
4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile
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2-(3-hydroxybutylamino)benzonitrile
CID 64910857
4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
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4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-hydroxybutylamino)benzonitrile?
The IUPAC name of 4-amino-3-(3-hydroxybutylamino)benzonitrile (CID 104712041) is 4-amino-3-(3-hydroxybutylamino)benzonitrile.
What is the SMILES notation for 4-amino-3-(3-hydroxybutylamino)benzonitrile?
The canonical SMILES for 4-amino-3-(3-hydroxybutylamino)benzonitrile is CC(O)CCNc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-(3-hydroxybutylamino)benzonitrile?
The InChIKey is SPRRVNIWLPWQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-8(15)4-5-14-11-6-9(7-12)2-3-10(11)13/h2-3,6,8,14-15H,4-5,13H2,1H3.
What are the key properties of 4-amino-3-(3-hydroxybutylamino)benzonitrile?
4-amino-3-(3-hydroxybutylamino)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 4-amino-3-(3-hydroxybutylamino)benzonitrile is sourced from PubChem (CID 104712041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).