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

C17H15NO3 — CID 60813714

IUPACphenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C#CCCO)c1)Oc1ccccc1
InChIInChI=1S/C17H15NO3/c19-12-5-4-7-14-8-6-9-15(13-14)18-17(20)21-16-10-2-1-3-11-16/h1-3,6,8-11,13,19H,5,12H2,(H,18,20)
InChIKeyIJGINSWSVPUCKV-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.03
Rot. Bonds3

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

phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate (PubChem CID 60813714) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate
PubChem CID60813714
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namephenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C#CCCO)c1)Oc1ccccc1
InChIInChI=1S/C17H15NO3/c19-12-5-4-7-14-8-6-9-15(13-14)18-17(20)21-16-10-2-1-3-11-16/h1-3,6,8-11,13,19H,5,12H2,(H,18,20)
InChIKeyIJGINSWSVPUCKV-UHFFFAOYSA-N
XLogP3.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.03
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

N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021832
phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate
CID 11336469
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315
N-[3-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60804224
2-ethoxy-N-[3-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60803360
N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide
CID 62590238
1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea
CID 60814393
N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide
CID 79157672
3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide
CID 60804759
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-thiophen-3-ylacetamide
CID 60803359
[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214
phenyl N-[3-(methylaminomethyl)phenyl]carbamate
CID 43602480

Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate?
The IUPAC name of phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate (CID 60813714) is phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate.
What is the SMILES notation for phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate?
The canonical SMILES for phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate is O=C(Nc1cccc(C#CCCO)c1)Oc1ccccc1.
What is the InChIKey of phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate?
The InChIKey is IJGINSWSVPUCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-12-5-4-7-14-8-6-9-15(13-14)18-17(20)21-16-10-2-1-3-11-16/h1-3,6,8-11,13,19H,5,12H2,(H,18,20).
What are the key properties of phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate?
phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate has a molecular weight of 281.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate is sourced from PubChem (CID 60813714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).