2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide

C13H21N3O — CID 43459714

IUPAC2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)Cc1cccc(N)c1
InChIInChI=1S/C13H21N3O/c1-3-7-16(10-13(17)15-2)9-11-5-4-6-12(14)8-11/h4-6,8H,3,7,9-10,14H2,1-2H3,(H,15,17)
InChIKeyHOJXHAIBJKSRDP-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.23
Rot. Bonds6

About 2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide

2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide (PubChem CID 43459714) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
PubChem CID43459714
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)Cc1cccc(N)c1
InChIInChI=1S/C13H21N3O/c1-3-7-16(10-13(17)15-2)9-11-5-4-6-12(14)8-11/h4-6,8H,3,7,9-10,14H2,1-2H3,(H,15,17)
InChIKeyHOJXHAIBJKSRDP-UHFFFAOYSA-N
XLogP1.23
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide
CID 43459726
2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide
CID 54984391
3-[(3-aminophenyl)methyl-methylamino]-N-methylpropanamide
CID 62325164
2-[(3-aminophenyl)methyl-octylamino]acetamide
CID 43461268
2-[(6-amino-3-pyridinyl)methyl-propylamino]-N-methylacetamide
CID 55046759
2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 21460485
2-[(3-aminophenyl)methyl-ethylamino]-N-(2-methylpropyl)acetamide
CID 43459091
2-[(3-aminophenyl)methyl-ethylamino]-N-(2-methylbutan-2-yl)acetamide
CID 61486374
2-[(4-amino-6-methylpyrimidin-2-yl)methyl-propylamino]-N-methylacetamide
CID 80657671
2-[(3-aminophenyl)methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 43461235
2-[(4-hydroxy-3,5-dimethylphenyl)methyl-propylamino]-N-methylacetamide
CID 82986749
3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide
CID 43384175

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide?
The IUPAC name of 2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide (CID 43459714) is 2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide?
The canonical SMILES for 2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide is CCCN(CC(=O)NC)Cc1cccc(N)c1.
What is the InChIKey of 2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide?
The InChIKey is HOJXHAIBJKSRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-7-16(10-13(17)15-2)9-11-5-4-6-12(14)8-11/h4-6,8H,3,7,9-10,14H2,1-2H3,(H,15,17).
What are the key properties of 2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide?
2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide has a molecular weight of 235.33 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide is sourced from PubChem (CID 43459714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).