2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid

C13H18N2O2 — CID 163986518

IUPAC2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid
SMILES[H]/N=C(\CC)c1ccc(CN(C)CC(=O)O)cc1
InChIInChI=1S/C13H18N2O2/c1-3-12(14)11-6-4-10(5-7-11)8-15(2)9-13(16)17/h4-7,14H,3,8-9H2,1-2H3,(H,16,17)/b14-12+
InChIKeyNYQUGAIBVZWSDX-WYMLVPIESA-N
MW234.30 g/mol
LogP1.98
Rot. Bonds6

About 2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid

2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid (PubChem CID 163986518) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid
PubChem CID163986518
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid
SMILES[H]/N=C(\CC)c1ccc(CN(C)CC(=O)O)cc1
InChIInChI=1S/C13H18N2O2/c1-3-12(14)11-6-4-10(5-7-11)8-15(2)9-13(16)17/h4-7,14H,3,8-9H2,1-2H3,(H,16,17)/b14-12+
InChIKeyNYQUGAIBVZWSDX-WYMLVPIESA-N
XLogP1.98
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hydroxyphenyl)methyl-methylamino]acetic acid
CID 65056465
2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid
CID 59826363
2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid
CID 98018398
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetic acid
CID 43386086
4-[[carboxymethyl(methyl)amino]methyl]phthalic acid
CID 122189594
2-[methyl-[3-[methyl-[(4-methylphenyl)methyl]amino]propyl]amino]acetic acid
CID 155421471
2-[(4-cyclopentyloxyphenyl)methyl-methylamino]acetic acid
CID 98017404
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
2-[(5-ethyl-2-pyridinyl)methyl-methylamino]acetic acid
CID 56710868
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid (CID 163986518) is 2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid is [H]/N=C(\CC)c1ccc(CN(C)CC(=O)O)cc1.
What is the InChIKey of 2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid?
The InChIKey is NYQUGAIBVZWSDX-WYMLVPIESA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-12(14)11-6-4-10(5-7-11)8-15(2)9-13(16)17/h4-7,14H,3,8-9H2,1-2H3,(H,16,17)/b14-12+.
What are the key properties of 2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid?
2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid has a molecular weight of 234.30 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-propanimidoylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 163986518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).