2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide

C13H17N3O — CID 63221975

IUPAC2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
SMILESCC(CC#N)N(C)C(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H17N3O/c1-10(6-7-14)16(2)13(17)9-11-4-3-5-12(15)8-11/h3-5,8,10H,6,9,15H2,1-2H3
InChIKeyIOQGRAHFWXZUQV-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.57
Rot. Bonds4

About 2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide

2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide (PubChem CID 63221975) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
PubChem CID63221975
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
SMILESCC(CC#N)N(C)C(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H17N3O/c1-10(6-7-14)16(2)13(17)9-11-4-3-5-12(15)8-11/h3-5,8,10H,6,9,15H2,1-2H3
InChIKeyIOQGRAHFWXZUQV-UHFFFAOYSA-N
XLogP1.57
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.57
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-chlorophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
CID 63224955
2-(3-aminophenyl)-N-methyl-N-pentan-3-ylacetamide
CID 62499334
2-(2-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
CID 63222105
2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide
CID 65349834
2-(3-aminophenyl)-N-ethyl-N-propan-2-ylacetamide
CID 62498182
3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide
CID 104502599
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 65349900
N-(1-cyanopropan-2-yl)-N-methyl-2-(2-methylphenyl)acetamide
CID 63224539
N-(4-aminobutan-2-yl)-2-(3-hydroxyphenyl)-N-methylacetamide
CID 55173941
3-(3-aminophenyl)-N-(1-hydroxypropan-2-yl)-N-methylpropanamide
CID 104550949
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
ethyl 2-[[2-(3-aminophenyl)acetyl]-propan-2-ylamino]acetate
CID 62498045

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide?
The IUPAC name of 2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide (CID 63221975) is 2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide?
The canonical SMILES for 2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide is CC(CC#N)N(C)C(=O)Cc1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide?
The InChIKey is IOQGRAHFWXZUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10(6-7-14)16(2)13(17)9-11-4-3-5-12(15)8-11/h3-5,8,10H,6,9,15H2,1-2H3.
What are the key properties of 2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide?
2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide has a molecular weight of 231.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide is sourced from PubChem (CID 63221975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).