2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate

C14H17NO3 — CID 68944423

IUPAC2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate
SMILESNC(=O)OCCc1cccc(C#CCCCO)c1
InChIInChI=1S/C14H17NO3/c15-14(17)18-10-8-13-7-4-6-12(11-13)5-2-1-3-9-16/h4,6-7,11,16H,1,3,8-10H2,(H2,15,17)
InChIKeyKNDYNYRTTZFBGZ-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.45
Rot. Bonds5

About 2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate

2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate (PubChem CID 68944423) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate.

Molecular Properties

Compound Name2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate
PubChem CID68944423
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate
SMILESNC(=O)OCCc1cccc(C#CCCCO)c1
InChIInChI=1S/C14H17NO3/c15-14(17)18-10-8-13-7-4-6-12(11-13)5-2-1-3-9-16/h4,6-7,11,16H,1,3,8-10H2,(H2,15,17)
InChIKeyKNDYNYRTTZFBGZ-UHFFFAOYSA-N
XLogP1.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol
CID 160707879
methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate
CID 157153796
5-(3-methoxyphenyl)pent-4-yn-1-ol
CID 112554273
1-butyl-3-pent-1-ynylbenzene
CID 145057791
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438
2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
CID 83203353
(3-pent-1-ynylphenyl)methanol
CID 11159609
4-[3-[[2-methoxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54970325
4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol
CID 82788667
1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene
CID 114959491
3-[3-[1-(dimethylamino)ethyl]phenyl]propyl carbamate
CID 91318489
3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816355

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate?
The IUPAC name of 2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate (CID 68944423) is 2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate.
What is the SMILES notation for 2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate?
The canonical SMILES for 2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate is NC(=O)OCCc1cccc(C#CCCCO)c1.
What is the InChIKey of 2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate?
The InChIKey is KNDYNYRTTZFBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c15-14(17)18-10-8-13-7-4-6-12(11-13)5-2-1-3-9-16/h4,6-7,11,16H,1,3,8-10H2,(H2,15,17).
What are the key properties of 2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate?
2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate has a molecular weight of 247.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate is sourced from PubChem (CID 68944423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).