3-[(4-ethanimidoylphenyl)methylamino]propanoic acid

C12H16N2O2 — CID 89097101

IUPAC3-[(4-ethanimidoylphenyl)methylamino]propanoic acid
SMILES[H]/N=C(\C)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C12H16N2O2/c1-9(13)11-4-2-10(3-5-11)8-14-7-6-12(15)16/h2-5,13-14H,6-8H2,1H3,(H,15,16)/b13-9+
InChIKeyCMOPPNTUDWCXNF-UKTHLTGXSA-N
MW220.27 g/mol
LogP1.64
Rot. Bonds6

About 3-[(4-ethanimidoylphenyl)methylamino]propanoic acid

3-[(4-ethanimidoylphenyl)methylamino]propanoic acid (PubChem CID 89097101) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[(4-ethanimidoylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethanimidoylphenyl)methylamino]propanoic acid
PubChem CID89097101
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[(4-ethanimidoylphenyl)methylamino]propanoic acid
SMILES[H]/N=C(\C)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C12H16N2O2/c1-9(13)11-4-2-10(3-5-11)8-14-7-6-12(15)16/h2-5,13-14H,6-8H2,1H3,(H,15,16)/b13-9+
InChIKeyCMOPPNTUDWCXNF-UKTHLTGXSA-N
XLogP1.64
TPSA73.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid
CID 140527007
3-[(4-acetylphenyl)methylamino]-1-phenylpropan-1-one
CID 71326148
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
3-[4-(propylaminomethyl)phenyl]propanoic acid
CID 59131307
3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid
CID 82364295
3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride
CID 162334087
3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid
CID 66853305
1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one
CID 175053988
4-[[(3-amino-3-oxopropyl)amino]methyl]benzamide
CID 43420714
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethanimidoylphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(4-ethanimidoylphenyl)methylamino]propanoic acid (CID 89097101) is 3-[(4-ethanimidoylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-ethanimidoylphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(4-ethanimidoylphenyl)methylamino]propanoic acid is [H]/N=C(\C)c1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[(4-ethanimidoylphenyl)methylamino]propanoic acid?
The InChIKey is CMOPPNTUDWCXNF-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9(13)11-4-2-10(3-5-11)8-14-7-6-12(15)16/h2-5,13-14H,6-8H2,1H3,(H,15,16)/b13-9+.
What are the key properties of 3-[(4-ethanimidoylphenyl)methylamino]propanoic acid?
3-[(4-ethanimidoylphenyl)methylamino]propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethanimidoylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 89097101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).