2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide

C13H21N3O — CID 43460418

IUPAC2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide
SMILESCNC(=O)CN(Cc1ccccc1N)C(C)C
InChIInChI=1S/C13H21N3O/c1-10(2)16(9-13(17)15-3)8-11-6-4-5-7-12(11)14/h4-7,10H,8-9,14H2,1-3H3,(H,15,17)
InChIKeyZGTWKOFXCOEOOK-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.23
Rot. Bonds5

About 2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide

2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide (PubChem CID 43460418) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide
PubChem CID43460418
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide
SMILESCNC(=O)CN(Cc1ccccc1N)C(C)C
InChIInChI=1S/C13H21N3O/c1-10(2)16(9-13(17)15-3)8-11-6-4-5-7-12(11)14/h4-7,10H,8-9,14H2,1-3H3,(H,15,17)
InChIKeyZGTWKOFXCOEOOK-UHFFFAOYSA-N
XLogP1.23
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminophenyl)methyl-methylamino]-N-methylacetamide
CID 43374465
2-(2-aminophenyl)-N-methylacetamide
CID 16772909
2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-cyclopropyl-N-ethylacetamide
CID 61488701
2-[2-(2-aminophenyl)ethyl-methylamino]-N-methylacetamide
CID 62496408
2-[(2-aminophenyl)methyl-propylamino]-N-(methylcarbamoyl)propanamide
CID 43459973
N-[(2-aminophenyl)methyl]-N-propan-2-ylpropanamide
CID 43460336
N-[(2-aminophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 43384061
3-[(2-aminophenyl)methyl-propylamino]-N-methylpropanamide
CID 62324815
2-[(2-aminophenyl)methyl-propylamino]propanamide
CID 43459967
2-[(2-aminophenyl)methyl-ethylamino]-N,N-diethylpropanamide
CID 43459417
2-[(2-aminophenyl)methyl-methylamino]-N-pentan-2-ylacetamide
CID 61490250
1-[(2-aminophenyl)methyl]-3-cyclopropyl-1-propan-2-ylurea
CID 62700033

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide?
The IUPAC name of 2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide (CID 43460418) is 2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide?
The canonical SMILES for 2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide is CNC(=O)CN(Cc1ccccc1N)C(C)C.
What is the InChIKey of 2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide?
The InChIKey is ZGTWKOFXCOEOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(2)16(9-13(17)15-3)8-11-6-4-5-7-12(11)14/h4-7,10H,8-9,14H2,1-3H3,(H,15,17).
What are the key properties of 2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide?
2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide has a molecular weight of 235.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide is sourced from PubChem (CID 43460418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).