3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide

C15H21N3O — CID 104502599

IUPAC3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide
SMILESCC(CC(=O)N(C)C(C)CC#N)c1ccc(N)cc1
InChIInChI=1S/C15H21N3O/c1-11(13-4-6-14(17)7-5-13)10-15(19)18(3)12(2)8-9-16/h4-7,11-12H,8,10,17H2,1-3H3
InChIKeyCXLWUQOUHIMBDG-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.52
Rot. Bonds5

About 3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide

3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide (PubChem CID 104502599) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide
PubChem CID104502599
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide
SMILESCC(CC(=O)N(C)C(C)CC#N)c1ccc(N)cc1
InChIInChI=1S/C15H21N3O/c1-11(13-4-6-14(17)7-5-13)10-15(19)18(3)12(2)8-9-16/h4-7,11-12H,8,10,17H2,1-3H3
InChIKeyCXLWUQOUHIMBDG-UHFFFAOYSA-N
XLogP2.52
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
CID 63221975
3-(4-aminophenyl)-N,N-dipropylbutanamide
CID 104501970
3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-methylbutanamide
CID 104502632
3-(4-aminophenyl)-N-(2,2-dimethylpropyl)-N-methylbutanamide
CID 104502518
2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid
CID 104502627
(2R)-2-amino-N-(1-cyanopropan-2-yl)-N-methyl-2-phenylacetamide
CID 55174347
3-(4-aminophenyl)-N-[3-(dimethylamino)propyl]-N-methylbutanamide
CID 104502633
3-(4-aminophenyl)-N-methyl-N-[2-(methylamino)ethyl]butanamide
CID 104502669
methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate
CID 104502315
3-(4-aminophenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylbutanamide
CID 104502770
3-(4-aminophenyl)-N-(3-hydroxyphenyl)-N-methylbutanamide
CID 107734626
3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide
CID 104502911

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide?
The IUPAC name of 3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide (CID 104502599) is 3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide is CC(CC(=O)N(C)C(C)CC#N)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide?
The InChIKey is CXLWUQOUHIMBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11(13-4-6-14(17)7-5-13)10-15(19)18(3)12(2)8-9-16/h4-7,11-12H,8,10,17H2,1-3H3.
What are the key properties of 3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide?
3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide has a molecular weight of 259.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide is sourced from PubChem (CID 104502599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).