2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid

C11H14ClNO3 — CID 140558957

IUPAC2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid
SMILESCN(CCc1ccc(Cl)c(CO)c1)C(=O)O
InChIInChI=1S/C11H14ClNO3/c1-13(11(15)16)5-4-8-2-3-10(12)9(6-8)7-14/h2-3,6,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyZHERMMRRFJOMMW-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.98
Rot. Bonds4

About 2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid

2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid (PubChem CID 140558957) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid
PubChem CID140558957
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid
SMILESCN(CCc1ccc(Cl)c(CO)c1)C(=O)O
InChIInChI=1S/C11H14ClNO3/c1-13(11(15)16)5-4-8-2-3-10(12)9(6-8)7-14/h2-3,6,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyZHERMMRRFJOMMW-UHFFFAOYSA-N
XLogP1.98
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate
CID 67148487
N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]acetamide
CID 67148459
1-[2-(3,4-dichlorophenyl)ethyl]-1,3-dimethylurea
CID 115169525
N-[2-(3,4-dichlorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 163724477
[4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid
CID 140558956
N-[(5-butyl-2-chlorophenyl)methyl]-N-methylpropanamide
CID 171836451
N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride
CID 115195073
2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylacetamide
CID 115162206
2-(2,4-dimethylphenyl)ethyl-methylcarbamic acid
CID 115171227
methyl-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]carbamic acid
CID 115171257
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194050
3-(3-amino-4-chlorophenyl)-N-(2-hydroxyethyl)-N-methylpropanamide
CID 82071511

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid?
The IUPAC name of 2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid (CID 140558957) is 2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid is CN(CCc1ccc(Cl)c(CO)c1)C(=O)O.
What is the InChIKey of 2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid?
The InChIKey is ZHERMMRRFJOMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-13(11(15)16)5-4-8-2-3-10(12)9(6-8)7-14/h2-3,6,14H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid?
2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid has a molecular weight of 243.69 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid is sourced from PubChem (CID 140558957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).