4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile

C15H15N3O — CID 141052582

IUPAC4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile
SMILESN#Cc1ccc(N)c(Nc2ccc(CCO)cc2)c1
InChIInChI=1S/C15H15N3O/c16-10-12-3-6-14(17)15(9-12)18-13-4-1-11(2-5-13)7-8-19/h1-6,9,18-19H,7-8,17H2
InChIKeyRTINJIMSNCKJRN-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.42
Rot. Bonds4

About 4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile

4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile (PubChem CID 141052582) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile
PubChem CID141052582
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile
SMILESN#Cc1ccc(N)c(Nc2ccc(CCO)cc2)c1
InChIInChI=1S/C15H15N3O/c16-10-12-3-6-14(17)15(9-12)18-13-4-1-11(2-5-13)7-8-19/h1-6,9,18-19H,7-8,17H2
InChIKeyRTINJIMSNCKJRN-UHFFFAOYSA-N
XLogP2.42
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile?
The IUPAC name of 4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile (CID 141052582) is 4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile.
What is the SMILES notation for 4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile?
The canonical SMILES for 4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile is N#Cc1ccc(N)c(Nc2ccc(CCO)cc2)c1.
What is the InChIKey of 4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile?
The InChIKey is RTINJIMSNCKJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c16-10-12-3-6-14(17)15(9-12)18-13-4-1-11(2-5-13)7-8-19/h1-6,9,18-19H,7-8,17H2.
What are the key properties of 4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile?
4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile has a molecular weight of 253.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile is sourced from PubChem (CID 141052582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).