4-amino-3-(3-butan-2-yloxyanilino)benzonitrile

C17H19N3O — CID 104711861

IUPAC4-amino-3-(3-butan-2-yloxyanilino)benzonitrile
SMILESCCC(C)Oc1cccc(Nc2cc(C#N)ccc2N)c1
InChIInChI=1S/C17H19N3O/c1-3-12(2)21-15-6-4-5-14(10-15)20-17-9-13(11-18)7-8-16(17)19/h4-10,12,20H,3,19H2,1-2H3
InChIKeyFTHBUDPPFREYQU-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.06
Rot. Bonds5

About 4-amino-3-(3-butan-2-yloxyanilino)benzonitrile

4-amino-3-(3-butan-2-yloxyanilino)benzonitrile (PubChem CID 104711861) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-amino-3-(3-butan-2-yloxyanilino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(3-butan-2-yloxyanilino)benzonitrile
PubChem CID104711861
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name4-amino-3-(3-butan-2-yloxyanilino)benzonitrile
SMILESCCC(C)Oc1cccc(Nc2cc(C#N)ccc2N)c1
InChIInChI=1S/C17H19N3O/c1-3-12(2)21-15-6-4-5-14(10-15)20-17-9-13(11-18)7-8-16(17)19/h4-10,12,20H,3,19H2,1-2H3
InChIKeyFTHBUDPPFREYQU-UHFFFAOYSA-N
XLogP4.06
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.06
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

3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine
CID 63062068
1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590295
4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 115554865
2-N-(3-butan-2-yloxyphenyl)-6-methylpyridine-2,3-diamine
CID 81133161
2-(3-butan-2-yloxyanilino)pyrimidine-4-carbonitrile
CID 107544315
2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 107544314
3-(2-amino-5-fluoroanilino)benzonitrile
CID 55067681
4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile
CID 104711485
3-(1-aminopropan-2-yloxy)benzonitrile
CID 82224541
N-(3-butan-2-yloxyphenyl)-6-hydrazinylpyridin-2-amine
CID 80908739
N-(3-butan-2-yloxyphenyl)-2-cyanoacetamide
CID 62328244
4-N-(3-butan-2-yloxyphenyl)-2-methyl-1H-imidazole-4,5-diamine
CID 55060202

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-butan-2-yloxyanilino)benzonitrile?
The IUPAC name of 4-amino-3-(3-butan-2-yloxyanilino)benzonitrile (CID 104711861) is 4-amino-3-(3-butan-2-yloxyanilino)benzonitrile.
What is the SMILES notation for 4-amino-3-(3-butan-2-yloxyanilino)benzonitrile?
The canonical SMILES for 4-amino-3-(3-butan-2-yloxyanilino)benzonitrile is CCC(C)Oc1cccc(Nc2cc(C#N)ccc2N)c1.
What is the InChIKey of 4-amino-3-(3-butan-2-yloxyanilino)benzonitrile?
The InChIKey is FTHBUDPPFREYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-3-12(2)21-15-6-4-5-14(10-15)20-17-9-13(11-18)7-8-16(17)19/h4-10,12,20H,3,19H2,1-2H3.
What are the key properties of 4-amino-3-(3-butan-2-yloxyanilino)benzonitrile?
4-amino-3-(3-butan-2-yloxyanilino)benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-butan-2-yloxyanilino)benzonitrile is sourced from PubChem (CID 104711861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).