2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol

C11H18N2O4 — CID 107845814

IUPAC2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
SMILESCOc1ccc(N)c(NC(CO)(CO)CO)c1
InChIInChI=1S/C11H18N2O4/c1-17-8-2-3-9(12)10(4-8)13-11(5-14,6-15)7-16/h2-4,13-16H,5-7,12H2,1H3
InChIKeyBRDYLBCVSKEDCO-UHFFFAOYSA-N
MW242.28 g/mol
LogP-0.60
Rot. Bonds6

About 2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol

2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107845814) has the molecular formula C11H18N2O4 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107845814
Molecular FormulaC11H18N2O4
Molecular Weight242.28 g/mol
Exact Mass242.13
IUPAC Name2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
SMILESCOc1ccc(N)c(NC(CO)(CO)CO)c1
InChIInChI=1S/C11H18N2O4/c1-17-8-2-3-9(12)10(4-8)13-11(5-14,6-15)7-16/h2-4,13-16H,5-7,12H2,1H3
InChIKeyBRDYLBCVSKEDCO-UHFFFAOYSA-N
XLogP-0.60
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845823
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid
CID 114009470
1-(2-amino-5-methoxyanilino)-1-phenylethanol
CID 150434965
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465
2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine
CID 103460178
4-methoxy-2-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 69243063
[1-[(2-amino-5-methoxyanilino)methyl]cyclohexyl]methanol
CID 103965437
[2-(2-amino-5-methoxyanilino)cyclopentyl]methanol
CID 114178402
(2-amino-5-methoxyphenyl)carbamodithioic acid
CID 169433846
3-(2-amino-5-methoxyanilino)-4-methylpentan-1-ol
CID 114176709
1-(2-amino-5-methoxyanilino)-4-methoxy-2-methylbutan-2-ol
CID 106250963
[3-[(2-amino-5-methoxyanilino)methyl]phenyl]methanol
CID 107231944

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol (CID 107845814) is 2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol is COc1ccc(N)c(NC(CO)(CO)CO)c1.
What is the InChIKey of 2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is BRDYLBCVSKEDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-17-8-2-3-9(12)10(4-8)13-11(5-14,6-15)7-16/h2-4,13-16H,5-7,12H2,1H3.
What are the key properties of 2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol?
2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 242.28 g/mol, XLogP of -0.60, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107845814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).