propyl-(2-prop-2-ynoxyphenyl)carbamic acid

C13H15NO3 — CID 54423782

IUPACpropyl-(2-prop-2-ynoxyphenyl)carbamic acid
SMILESC#CCOc1ccccc1N(CCC)C(=O)O
InChIInChI=1S/C13H15NO3/c1-3-9-14(13(15)16)11-7-5-6-8-12(11)17-10-4-2/h2,5-8H,3,9-10H2,1H3,(H,15,16)
InChIKeyWCPXYQTYJRXIJK-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.59
Rot. Bonds5

About propyl-(2-prop-2-ynoxyphenyl)carbamic acid

propyl-(2-prop-2-ynoxyphenyl)carbamic acid (PubChem CID 54423782) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is propyl-(2-prop-2-ynoxyphenyl)carbamic acid.

Molecular Properties

Compound Namepropyl-(2-prop-2-ynoxyphenyl)carbamic acid
PubChem CID54423782
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namepropyl-(2-prop-2-ynoxyphenyl)carbamic acid
SMILESC#CCOc1ccccc1N(CCC)C(=O)O
InChIInChI=1S/C13H15NO3/c1-3-9-14(13(15)16)11-7-5-6-8-12(11)17-10-4-2/h2,5-8H,3,9-10H2,1H3,(H,15,16)
InChIKeyWCPXYQTYJRXIJK-UHFFFAOYSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.59
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

(2-nitrophenyl)-propylcarbamic acid
CID 175264471
(1S)-1-(2-prop-2-ynoxyphenyl)propan-1-ol
CID 63365133
phenyl-(2-prop-2-ynoxyphenyl)methanone
CID 90928602
2-methyl-6-prop-2-ynoxybenzoic acid
CID 174179997
ethyl-(2-propan-2-yloxyphenyl)carbamic acid
CID 57185215
3-[N-(2-methylpropanoyl)-2-propoxyanilino]propanoic acid
CID 82320984
(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
CID 15419007
2-[butyl(carboxy)amino]benzoic acid
CID 69470205
2-piperidin-1-ylethyl N-(2-heptoxyphenyl)-N-propylcarbamate
CID 10094826
2-methyl-1-(2-prop-2-ynoxyphenoxy)propan-2-ol
CID 109416531
N-(2-aminophenyl)-N-propylbenzamide
CID 63230394
N-ethyl-N-(2-methoxyphenyl)benzamide
CID 138322543

Frequently Asked Questions

What is the IUPAC name of propyl-(2-prop-2-ynoxyphenyl)carbamic acid?
The IUPAC name of propyl-(2-prop-2-ynoxyphenyl)carbamic acid (CID 54423782) is propyl-(2-prop-2-ynoxyphenyl)carbamic acid.
What is the SMILES notation for propyl-(2-prop-2-ynoxyphenyl)carbamic acid?
The canonical SMILES for propyl-(2-prop-2-ynoxyphenyl)carbamic acid is C#CCOc1ccccc1N(CCC)C(=O)O.
What is the InChIKey of propyl-(2-prop-2-ynoxyphenyl)carbamic acid?
The InChIKey is WCPXYQTYJRXIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-9-14(13(15)16)11-7-5-6-8-12(11)17-10-4-2/h2,5-8H,3,9-10H2,1H3,(H,15,16).
What are the key properties of propyl-(2-prop-2-ynoxyphenyl)carbamic acid?
propyl-(2-prop-2-ynoxyphenyl)carbamic acid has a molecular weight of 233.27 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl-(2-prop-2-ynoxyphenyl)carbamic acid is sourced from PubChem (CID 54423782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).