2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide

C12H18N2O4 — CID 114007995

IUPAC2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(CO)(CO)CO)c1N
InChIInChI=1S/C12H18N2O4/c1-8-3-2-4-9(10(8)13)11(18)14-12(5-15,6-16)7-17/h2-4,15-17H,5-7,13H2,1H3,(H,14,18)
InChIKeyDQUPOKILMBGDIL-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.98
Rot. Bonds5

About 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide

2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide (PubChem CID 114007995) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound Name2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide
PubChem CID114007995
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(CO)(CO)CO)c1N
InChIInChI=1S/C12H18N2O4/c1-8-3-2-4-9(10(8)13)11(18)14-12(5-15,6-16)7-17/h2-4,15-17H,5-7,13H2,1H3,(H,14,18)
InChIKeyDQUPOKILMBGDIL-UHFFFAOYSA-N
XLogP-0.98
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-methyl-N-(3-methylpentan-3-yl)benzamide
CID 114174059
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide
CID 113346912
2-amino-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 115540629
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
CID 107846757
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
CID 114008477
4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
CID 107843435
2-amino-N-(1,3-dihydroxypropan-2-yl)-3-methylbenzamide
CID 65310154
3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 114008008
3-(2-amino-3-methylphenyl)-3-oxopropanoic acid
CID 105446835
2-amino-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzamide
CID 106139307
2-amino-3-methyl-N-pentan-3-ylbenzamide
CID 16772224
2,3-dichloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 107844859

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide?
The IUPAC name of 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide (CID 114007995) is 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide.
What is the SMILES notation for 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide?
The canonical SMILES for 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)NC(CO)(CO)CO)c1N.
What is the InChIKey of 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide?
The InChIKey is DQUPOKILMBGDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8-3-2-4-9(10(8)13)11(18)14-12(5-15,6-16)7-17/h2-4,15-17H,5-7,13H2,1H3,(H,14,18).
What are the key properties of 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide?
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide has a molecular weight of 254.29 g/mol, XLogP of -0.98, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 114007995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).