2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol

C11H17NO4 — CID 22255839

IUPAC2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol
SMILESCc1ccc(N(CC(O)O)CC(O)O)cc1
InChIInChI=1S/C11H17NO4/c1-8-2-4-9(5-3-8)12(6-10(13)14)7-11(15)16/h2-5,10-11,13-16H,6-7H2,1H3
InChIKeyLNXHIGSMICPKJE-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.58
Rot. Bonds5

About 2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol

2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol (PubChem CID 22255839) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol.

Molecular Properties

Compound Name2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol
PubChem CID22255839
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol
SMILESCc1ccc(N(CC(O)O)CC(O)O)cc1
InChIInChI=1S/C11H17NO4/c1-8-2-4-9(5-3-8)12(6-10(13)14)7-11(15)16/h2-5,10-11,13-16H,6-7H2,1H3
InChIKeyLNXHIGSMICPKJE-UHFFFAOYSA-N
XLogP-0.58
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid
CID 87235375
disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate
CID 87929846
4-methyl-N,N-bis(3-methylbutyl)aniline
CID 138414456
2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol
CID 59516734
1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline
CID 87817788
ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate
CID 82771038
2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol
CID 88620844
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
4-methyl-N,N-bis[(4-methylphenyl)methyl]aniline
CID 70930364
4-(N-ethyl-4-methylanilino)-3,3-dimethylbutan-2-ol
CID 66453264
N,N-bis(2-bromoprop-2-enyl)-4-methylaniline
CID 11313957
(1R)-1-[4-[bis(2-methylpropyl)amino]phenyl]ethanol
CID 78939931

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol?
The IUPAC name of 2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol (CID 22255839) is 2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol.
What is the SMILES notation for 2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol?
The canonical SMILES for 2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol is Cc1ccc(N(CC(O)O)CC(O)O)cc1.
What is the InChIKey of 2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol?
The InChIKey is LNXHIGSMICPKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8-2-4-9(5-3-8)12(6-10(13)14)7-11(15)16/h2-5,10-11,13-16H,6-7H2,1H3.
What are the key properties of 2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol?
2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol has a molecular weight of 227.26 g/mol, XLogP of -0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol is sourced from PubChem (CID 22255839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).