3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide

C12H16N2O4 — CID 115180595

IUPAC3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide
SMILESCc1cc2c(cc1CNC(=O)C(O)CN)OCO2
InChIInChI=1S/C12H16N2O4/c1-7-2-10-11(18-6-17-10)3-8(7)5-14-12(16)9(15)4-13/h2-3,9,15H,4-6,13H2,1H3,(H,14,16)
InChIKeyVFHCNMKCINBUHO-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.34
Rot. Bonds4

About 3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide

3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide (PubChem CID 115180595) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide
PubChem CID115180595
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide
SMILESCc1cc2c(cc1CNC(=O)C(O)CN)OCO2
InChIInChI=1S/C12H16N2O4/c1-7-2-10-11(18-6-17-10)3-8(7)5-14-12(16)9(15)4-13/h2-3,9,15H,4-6,13H2,1H3,(H,14,16)
InChIKeyVFHCNMKCINBUHO-UHFFFAOYSA-N
XLogP-0.34
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-hydroxy-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide
CID 115180554
1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol
CID 115121438
4-amino-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pentanamide
CID 115156732
3-amino-2-hydroxy-N-[(2-methoxy-4,5-dimethylphenyl)methyl]propanamide
CID 115180522
3-amino-2-hydroxy-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)propanamide
CID 115180466
1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine
CID 115196599
2-(cyclopropylamino)-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]acetamide
CID 115158478
2-amino-3-hydroxy-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propanamide
CID 115180111
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid
CID 115141329
1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-propan-2-ylurea
CID 110775217
2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine
CID 115203252
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794338

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide?
The IUPAC name of 3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide (CID 115180595) is 3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide.
What is the SMILES notation for 3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide?
The canonical SMILES for 3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide is Cc1cc2c(cc1CNC(=O)C(O)CN)OCO2.
What is the InChIKey of 3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide?
The InChIKey is VFHCNMKCINBUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7-2-10-11(18-6-17-10)3-8(7)5-14-12(16)9(15)4-13/h2-3,9,15H,4-6,13H2,1H3,(H,14,16).
What are the key properties of 3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide?
3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide has a molecular weight of 252.27 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide is sourced from PubChem (CID 115180595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).