phenyl N-hex-1-yn-3-ylcarbamate

C13H15NO2 — CID 103528912

IUPACphenyl N-hex-1-yn-3-ylcarbamate
SMILESC#CC(CCC)NC(=O)Oc1ccccc1
InChIInChI=1S/C13H15NO2/c1-3-8-11(4-2)14-13(15)16-12-9-6-5-7-10-12/h2,5-7,9-11H,3,8H2,1H3,(H,14,15)
InChIKeyAQVCCMXWXRFSFP-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.58
Rot. Bonds4

About phenyl N-hex-1-yn-3-ylcarbamate

phenyl N-hex-1-yn-3-ylcarbamate (PubChem CID 103528912) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is phenyl N-hex-1-yn-3-ylcarbamate.

Molecular Properties

Compound Namephenyl N-hex-1-yn-3-ylcarbamate
PubChem CID103528912
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namephenyl N-hex-1-yn-3-ylcarbamate
SMILESC#CC(CCC)NC(=O)Oc1ccccc1
InChIInChI=1S/C13H15NO2/c1-3-8-11(4-2)14-13(15)16-12-9-6-5-7-10-12/h2,5-7,9-11H,3,8H2,1H3,(H,14,15)
InChIKeyAQVCCMXWXRFSFP-UHFFFAOYSA-N
XLogP2.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-(1-cyanobutyl)carbamate
CID 61122017
(2S)-2-amino-N-hex-1-yn-3-yl-3-phenylpropanamide
CID 106230687
2-(2-chlorophenyl)-N-hex-1-yn-3-ylacetamide
CID 103528530
N-hex-1-yn-3-yl-2-naphthalen-2-ylacetamide
CID 103528710
2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232672
2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
CID 106232888
2-(hex-1-yn-3-ylamino)-2-phenylacetic acid
CID 106231897
phenyl N-[1-oxo-1-(propylamino)propan-2-yl]carbamate
CID 60659612
2-(4-aminophenyl)-N-hex-1-yn-3-ylacetamide
CID 106223446
N-(3-phenoxypropyl)hex-1-yn-3-amine
CID 106230103
4-tert-butyl-N-hex-1-yn-3-ylbenzamide
CID 106228291
N-hex-1-yn-3-yl-1-hydroxynaphthalene-2-carboxamide
CID 106228601

Frequently Asked Questions

What is the IUPAC name of phenyl N-hex-1-yn-3-ylcarbamate?
The IUPAC name of phenyl N-hex-1-yn-3-ylcarbamate (CID 103528912) is phenyl N-hex-1-yn-3-ylcarbamate.
What is the SMILES notation for phenyl N-hex-1-yn-3-ylcarbamate?
The canonical SMILES for phenyl N-hex-1-yn-3-ylcarbamate is C#CC(CCC)NC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-hex-1-yn-3-ylcarbamate?
The InChIKey is AQVCCMXWXRFSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-8-11(4-2)14-13(15)16-12-9-6-5-7-10-12/h2,5-7,9-11H,3,8H2,1H3,(H,14,15).
What are the key properties of phenyl N-hex-1-yn-3-ylcarbamate?
phenyl N-hex-1-yn-3-ylcarbamate has a molecular weight of 217.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-hex-1-yn-3-ylcarbamate is sourced from PubChem (CID 103528912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).