2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide

C11H17N3O2 — CID 174908949

IUPAC2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)Cc1ccc(N)c(CN)c1
InChIInChI=1S/C11H17N3O2/c1-14(16-2)11(15)6-8-3-4-10(13)9(5-8)7-12/h3-5H,6-7,12-13H2,1-2H3
InChIKeyWGNRKAHXKIKFJF-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.29
Rot. Bonds4

About 2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide

2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide (PubChem CID 174908949) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide
PubChem CID174908949
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)Cc1ccc(N)c(CN)c1
InChIInChI=1S/C11H17N3O2/c1-14(16-2)11(15)6-8-3-4-10(13)9(5-8)7-12/h3-5H,6-7,12-13H2,1-2H3
InChIKeyWGNRKAHXKIKFJF-UHFFFAOYSA-N
XLogP0.29
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate
CID 174585118
2-(4-ethylphenyl)-N-methoxy-N-methylacetamide
CID 89040835
2-(3-ethylphenyl)-N-methoxy-N-methylacetamide
CID 87253905
2-(4-amino-3-methoxyphenyl)-N,N-dimethylacetamide
CID 130276414
2-(3-benzylphenyl)-N-methoxy-N-methylacetamide
CID 131737866
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
2-(3-fluoro-4-trimethylsilyloxyphenyl)-N-methoxy-N-methylacetamide
CID 19043704
2-(1,3-benzothiazol-6-yl)-N-methoxy-N-methylacetamide
CID 86084701
tert-butyl 4-[2-[methoxy(methyl)amino]-2-oxoethyl]benzoate
CID 59331582
N-methoxy-N-methyl-2-pyrimidin-5-ylacetamide
CID 126580516
2-[4-amino-3-(fluoromethoxy)phenyl]-N,N-dimethylacetamide
CID 130277045
tert-butyl N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]carbamate
CID 131868653

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide (CID 174908949) is 2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide is CON(C)C(=O)Cc1ccc(N)c(CN)c1.
What is the InChIKey of 2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide?
The InChIKey is WGNRKAHXKIKFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-14(16-2)11(15)6-8-3-4-10(13)9(5-8)7-12/h3-5H,6-7,12-13H2,1-2H3.
What are the key properties of 2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide?
2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide has a molecular weight of 223.28 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 174908949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).