ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate

C14H17NO3 — CID 55201745

IUPACethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C)c(C#CCCO)c1
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)15-13-8-7-11(2)12(10-13)6-4-5-9-16/h7-8,10,16H,3,5,9H2,1-2H3,(H,15,17)
InChIKeyBRMNJMFWNAJHKV-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.30
Rot. Bonds3

About ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate

ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate (PubChem CID 55201745) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate
PubChem CID55201745
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C)c(C#CCCO)c1
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)15-13-8-7-11(2)12(10-13)6-4-5-9-16/h7-8,10,16H,3,5,9H2,1-2H3,(H,15,17)
InChIKeyBRMNJMFWNAJHKV-UHFFFAOYSA-N
XLogP2.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea
CID 63333834
methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 104780900
ethyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 104780921
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide
CID 55201169
2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide
CID 63334317
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]furan-3-carboxamide
CID 63334275
2-chloro-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]furan-3-carboxamide
CID 106688725
bis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol
CID 160807108
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
CID 63334333
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021982
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide
CID 63333873
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-methoxy-2-methylpropanamide
CID 103021981

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate?
The IUPAC name of ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate (CID 55201745) is ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate.
What is the SMILES notation for ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate?
The canonical SMILES for ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate is CCOC(=O)Nc1ccc(C)c(C#CCCO)c1.
What is the InChIKey of ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate?
The InChIKey is BRMNJMFWNAJHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-14(17)15-13-8-7-11(2)12(10-13)6-4-5-9-16/h7-8,10,16H,3,5,9H2,1-2H3,(H,15,17).
What are the key properties of ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate?
ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate has a molecular weight of 247.29 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate is sourced from PubChem (CID 55201745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).