1-(3-methylanilino)ethane-1,1-diol

C9H13NO2 — CID 54318921

IUPAC1-(3-methylanilino)ethane-1,1-diol
SMILESCc1cccc(NC(C)(O)O)c1
InChIInChI=1S/C9H13NO2/c1-7-4-3-5-8(6-7)10-9(2,11)12/h3-6,10-12H,1-2H3
InChIKeySQFKEZSNJZHUHQ-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.07
Rot. Bonds2

About 1-(3-methylanilino)ethane-1,1-diol

1-(3-methylanilino)ethane-1,1-diol (PubChem CID 54318921) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(3-methylanilino)ethane-1,1-diol.

Molecular Properties

Compound Name1-(3-methylanilino)ethane-1,1-diol
PubChem CID54318921
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(3-methylanilino)ethane-1,1-diol
SMILESCc1cccc(NC(C)(O)O)c1
InChIInChI=1S/C9H13NO2/c1-7-4-3-5-8(6-7)10-9(2,11)12/h3-6,10-12H,1-2H3
InChIKeySQFKEZSNJZHUHQ-UHFFFAOYSA-N
XLogP1.07
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(3-methylanilino)propanenitrile
CID 60719838
ethane;3-methyl-N-tritylaniline
CID 143156765
methyl 3-methoxy-2-methyl-2-(3-methylanilino)propanoate
CID 62535893
2-(3,4-dimethylphenyl)-2-(3-methylanilino)propanoic acid
CID 60993781
methyl 4-methoxy-2,4-dimethyl-2-(3-methylanilino)pentanoate
CID 60994642
2-hydroxy-N',2,2-tris(3-methylphenyl)acetohydrazide
CID 4016272
(3-methylanilino)azanium
CID 4555748
N-(3-methylphenyl)acetamide
CID 10843
2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid
CID 60993922
2-methyl-2-(3-methylanilino)-4-phenylbutan-1-ol
CID 61047781
2-(2-bromophenyl)-2-(3-methylanilino)propanoic acid
CID 60994633
methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate
CID 60994076

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylanilino)ethane-1,1-diol?
The IUPAC name of 1-(3-methylanilino)ethane-1,1-diol (CID 54318921) is 1-(3-methylanilino)ethane-1,1-diol.
What is the SMILES notation for 1-(3-methylanilino)ethane-1,1-diol?
The canonical SMILES for 1-(3-methylanilino)ethane-1,1-diol is Cc1cccc(NC(C)(O)O)c1.
What is the InChIKey of 1-(3-methylanilino)ethane-1,1-diol?
The InChIKey is SQFKEZSNJZHUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7-4-3-5-8(6-7)10-9(2,11)12/h3-6,10-12H,1-2H3.
What are the key properties of 1-(3-methylanilino)ethane-1,1-diol?
1-(3-methylanilino)ethane-1,1-diol has a molecular weight of 167.21 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylanilino)ethane-1,1-diol is sourced from PubChem (CID 54318921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).