3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide

C16H23N3O — CID 61114533

IUPAC3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(CCC#N)C(=O)CCc1ccc(N)cc1
InChIInChI=1S/C16H23N3O/c1-13(2)12-19(11-3-10-17)16(20)9-6-14-4-7-15(18)8-5-14/h4-5,7-8,13H,3,6,9,11-12,18H2,1-2H3
InChIKeyDQMFDRMTHYIZCN-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.60
Rot. Bonds7

About 3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide

3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide (PubChem CID 61114533) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
PubChem CID61114533
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(CCC#N)C(=O)CCc1ccc(N)cc1
InChIInChI=1S/C16H23N3O/c1-13(2)12-19(11-3-10-17)16(20)9-6-14-4-7-15(18)8-5-14/h4-5,7-8,13H,3,6,9,11-12,18H2,1-2H3
InChIKeyDQMFDRMTHYIZCN-UHFFFAOYSA-N
XLogP2.60
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanoethyl)-3-(furan-2-yl)-N-(2-methylpropyl)propanamide
CID 54943286
5-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)hexanamide
CID 82852097
3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide
CID 61114933
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-phenylbutanamide
CID 114926898
5-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)pentanamide
CID 60948839
2-(4-aminophenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)acetamide
CID 54906294
N-(2-cyanoethyl)-4-(methylamino)-N-(2-methylpropyl)butanamide
CID 60964117
N-(2-methoxyethyl)-N-(2-methylpropyl)-3-phenylpropanamide
CID 78853346
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-phenoxyacetamide
CID 60654576
5-(4-aminophenyl)pentanenitrile
CID 13350835
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 60963440
(2R)-2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 78973558

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide (CID 61114533) is 3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide is CC(C)CN(CCC#N)C(=O)CCc1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide?
The InChIKey is DQMFDRMTHYIZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-13(2)12-19(11-3-10-17)16(20)9-6-14-4-7-15(18)8-5-14/h4-5,7-8,13H,3,6,9,11-12,18H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide?
3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide has a molecular weight of 273.38 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 61114533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).