2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide

C13H21N3O2 — CID 81149931

IUPAC2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide
SMILESCCN(CC(=O)NC)Cc1cc(N)cc(OC)c1
InChIInChI=1S/C13H21N3O2/c1-4-16(9-13(17)15-2)8-10-5-11(14)7-12(6-10)18-3/h5-7H,4,8-9,14H2,1-3H3,(H,15,17)
InChIKeyZVFNBMSOAACOGB-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.85
Rot. Bonds6

About 2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide

2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide (PubChem CID 81149931) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide
PubChem CID81149931
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide
SMILESCCN(CC(=O)NC)Cc1cc(N)cc(OC)c1
InChIInChI=1S/C13H21N3O2/c1-4-16(9-13(17)15-2)8-10-5-11(14)7-12(6-10)18-3/h5-7H,4,8-9,14H2,1-3H3,(H,15,17)
InChIKeyZVFNBMSOAACOGB-UHFFFAOYSA-N
XLogP0.85
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-amino-5-methoxyphenyl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102991518
2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide
CID 113335069
2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide
CID 114231851
3-[(dibutylamino)methyl]-5-methoxyaniline
CID 81149053
3-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-5-methoxyaniline
CID 81146090
2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
CID 43459714
2-[[2-(4-amino-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-methylacetamide
CID 43574894
methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate
CID 81166191
2-[[2-(aminomethyl)-4-pyridinyl]methyl-ethylamino]-N-methylacetamide
CID 63887456
4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol
CID 113499528
N-(4-acetamidophenyl)-2-[ethyl-[(3-methoxyphenyl)methyl]amino]acetamide
CID 8779580
2-[2-(4-aminophenyl)ethyl-ethylamino]-N-methylacetamide
CID 43574920

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide?
The IUPAC name of 2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide (CID 81149931) is 2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide?
The canonical SMILES for 2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide is CCN(CC(=O)NC)Cc1cc(N)cc(OC)c1.
What is the InChIKey of 2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide?
The InChIKey is ZVFNBMSOAACOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-16(9-13(17)15-2)8-10-5-11(14)7-12(6-10)18-3/h5-7H,4,8-9,14H2,1-3H3,(H,15,17).
What are the key properties of 2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide?
2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide has a molecular weight of 251.33 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide is sourced from PubChem (CID 81149931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).