[5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol

C12H18ClNO3 — CID 89149840

IUPAC[5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol
SMILESCOc1c(CO)cc(CCN(C)Cl)cc1CO
InChIInChI=1S/C12H18ClNO3/c1-14(13)4-3-9-5-10(7-15)12(17-2)11(6-9)8-16/h5-6,15-16H,3-4,7-8H2,1-2H3
InChIKeyCSWZTZFQCWAZES-UHFFFAOYSA-N
MW259.73 g/mol
LogP1.31
Rot. Bonds6

About [5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol

[5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol (PubChem CID 89149840) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is [5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol.

Molecular Properties

Compound Name[5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol
PubChem CID89149840
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name[5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol
SMILESCOc1c(CO)cc(CCN(C)Cl)cc1CO
InChIInChI=1S/C12H18ClNO3/c1-14(13)4-3-9-5-10(7-15)12(17-2)11(6-9)8-16/h5-6,15-16H,3-4,7-8H2,1-2H3
InChIKeyCSWZTZFQCWAZES-UHFFFAOYSA-N
XLogP1.31
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol?
The IUPAC name of [5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol (CID 89149840) is [5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol.
What is the SMILES notation for [5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol?
The canonical SMILES for [5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol is COc1c(CO)cc(CCN(C)Cl)cc1CO.
What is the InChIKey of [5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol?
The InChIKey is CSWZTZFQCWAZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3/c1-14(13)4-3-9-5-10(7-15)12(17-2)11(6-9)8-16/h5-6,15-16H,3-4,7-8H2,1-2H3.
What are the key properties of [5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol?
[5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol has a molecular weight of 259.73 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[chloro(methyl)amino]ethyl]-3-(hydroxymethyl)-2-methoxyphenyl]methanol is sourced from PubChem (CID 89149840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).