3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile

C17H19N3O — CID 83005086

IUPAC3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ccc(N)c(OC(C)C)c1
InChIInChI=1S/C17H19N3O/c1-11(2)21-17-9-14(6-7-15(17)19)20-16-8-13(10-18)5-4-12(16)3/h4-9,11,20H,19H2,1-3H3
InChIKeyQTHNYFNFQSEABA-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.98
Rot. Bonds4

About 3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile

3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile (PubChem CID 83005086) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile
PubChem CID83005086
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ccc(N)c(OC(C)C)c1
InChIInChI=1S/C17H19N3O/c1-11(2)21-17-9-14(6-7-15(17)19)20-16-8-13(10-18)5-4-12(16)3/h4-9,11,20H,19H2,1-3H3
InChIKeyQTHNYFNFQSEABA-UHFFFAOYSA-N
XLogP3.98
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(5-chloro-2-methylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002794
methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate
CID 62103784
4-N-(2,3-dimethylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002233
4-N-(4-fluoro-2-methylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83001941
4-N-(4-bromo-2-methylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002014
4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
4-N-(2,6-difluoro-3-methylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83005350
3-amino-4-propan-2-yloxybenzonitrile
CID 43518279
4-amino-3-(2,5-dimethylanilino)benzonitrile
CID 104711457
4-(5-amino-2-methylanilino)benzonitrile
CID 62588662
4-N-(3-bromo-2-methylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 107633687
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile?
The IUPAC name of 3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile (CID 83005086) is 3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile.
What is the SMILES notation for 3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile?
The canonical SMILES for 3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile is Cc1ccc(C#N)cc1Nc1ccc(N)c(OC(C)C)c1.
What is the InChIKey of 3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile?
The InChIKey is QTHNYFNFQSEABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-11(2)21-17-9-14(6-7-15(17)19)20-16-8-13(10-18)5-4-12(16)3/h4-9,11,20H,19H2,1-3H3.
What are the key properties of 3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile?
3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile is sourced from PubChem (CID 83005086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).