N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide

C13H21N3O — CID 66387835

IUPACN-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCc1ccccc1N
InChIInChI=1S/C13H21N3O/c1-10(2)13(17)16-8-7-15-9-11-5-3-4-6-12(11)14/h3-6,10,15H,7-9,14H2,1-2H3,(H,16,17)
InChIKeyARVQQTAKLPUYTI-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.13
Rot. Bonds6

About N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide

N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide (PubChem CID 66387835) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide
PubChem CID66387835
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCc1ccccc1N
InChIInChI=1S/C13H21N3O/c1-10(2)13(17)16-8-7-15-9-11-5-3-4-6-12(11)14/h3-6,10,15H,7-9,14H2,1-2H3,(H,16,17)
InChIKeyARVQQTAKLPUYTI-UHFFFAOYSA-N
XLogP1.13
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-aminophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 106703486
2-[(3-methylbutylamino)methyl]aniline
CID 65439123
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
CID 112606293
N-[2-[[2-(difluoromethoxy)phenyl]methylamino]ethyl]-2-methylpropanamide
CID 28651324
N-[2-[(2,6-dichlorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 28651326
1-[(2-aminophenyl)methyl]-3-propan-2-ylurea
CID 4145188
3-[(2-aminophenyl)methylamino]-2-methylpropan-1-ol
CID 66419250
N-[2-[(2,4-dimethylphenyl)methylamino]ethyl]-2-methylpropanamide
CID 28650775
N-[(2-ethylphenyl)methyl]-2-methylpropanamide
CID 64694185
2-[(2,3-dimethylbutylamino)methyl]aniline
CID 64596728
N-[(2-aminophenyl)methyl]-2-oxopropanamide
CID 110478407
N-benzyl-2-methylpropanamide;methane
CID 160760567

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide (CID 66387835) is N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNCc1ccccc1N.
What is the InChIKey of N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide?
The InChIKey is ARVQQTAKLPUYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(2)13(17)16-8-7-15-9-11-5-3-4-6-12(11)14/h3-6,10,15H,7-9,14H2,1-2H3,(H,16,17).
What are the key properties of N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide?
N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide has a molecular weight of 235.33 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 66387835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).