2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid

C13H17NO4 — CID 163321108

IUPAC2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid
SMILESCc1cccc(N)c1CC1(CC(=O)O)OCCO1
InChIInChI=1S/C13H17NO4/c1-9-3-2-4-11(14)10(9)7-13(8-12(15)16)17-5-6-18-13/h2-4H,5-8,14H2,1H3,(H,15,16)
InChIKeyYTWIQHGNZWMUFZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.34
Rot. Bonds4

About 2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid

2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid (PubChem CID 163321108) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid
PubChem CID163321108
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid
SMILESCc1cccc(N)c1CC1(CC(=O)O)OCCO1
InChIInChI=1S/C13H17NO4/c1-9-3-2-4-11(14)10(9)7-13(8-12(15)16)17-5-6-18-13/h2-4H,5-8,14H2,1H3,(H,15,16)
InChIKeyYTWIQHGNZWMUFZ-UHFFFAOYSA-N
XLogP1.34
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.34
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

2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid
CID 138688059
4-(2-amino-6-methylphenyl)butanoic acid
CID 83853038
2-(2-ethyl-1,3-dioxolan-2-yl)acetic acid
CID 13085716
ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 139859853
acetic acid;(2,6-dimethylphenyl)methanol
CID 71387321
1-(4-amino-3-methylphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 116553942
1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone
CID 116603088
2-[[dichloro(methyl)silyl]methyl]-3-methylaniline
CID 141420521
2-(3-amino-2-ethylphenyl)acetic acid
CID 91873822
2-[1-(2,3-dimethylphenyl)cyclopropyl]acetic acid
CID 84777910
2-(1-adamantyl)-1-(2-amino-6-methylphenyl)ethanone
CID 14202258
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-6-methylbenzamide
CID 106296589

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid?
The IUPAC name of 2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid (CID 163321108) is 2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid is Cc1cccc(N)c1CC1(CC(=O)O)OCCO1.
What is the InChIKey of 2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid?
The InChIKey is YTWIQHGNZWMUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-3-2-4-11(14)10(9)7-13(8-12(15)16)17-5-6-18-13/h2-4H,5-8,14H2,1H3,(H,15,16).
What are the key properties of 2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid?
2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid is sourced from PubChem (CID 163321108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).