butyl N-(1-phenylethyl)carbamate

C13H19NO2 — CID 571821

IUPACbutyl N-(1-phenylethyl)carbamate
SMILESCCCCOC(=O)NC(C)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-4-10-16-13(15)14-11(2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,14,15)
InChIKeyXCRVICRUXUKNEJ-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.27
Rot. Bonds5

About butyl N-(1-phenylethyl)carbamate

butyl N-(1-phenylethyl)carbamate (PubChem CID 571821) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is butyl N-(1-phenylethyl)carbamate.

Molecular Properties

Compound Namebutyl N-(1-phenylethyl)carbamate
PubChem CID571821
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namebutyl N-(1-phenylethyl)carbamate
SMILESCCCCOC(=O)NC(C)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-4-10-16-13(15)14-11(2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,14,15)
InChIKeyXCRVICRUXUKNEJ-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 125470407
dec-9-enyl N-(1-phenylethyl)carbamate
CID 596192
22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate
CID 100958213
butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate
CID 69048784
butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate
CID 134939715
ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate
CID 69129442
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964
butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 151882072
2-(4-butoxyanilino)-N-(1-phenylethyl)acetamide
CID 54820323

Frequently Asked Questions

What is the IUPAC name of butyl N-(1-phenylethyl)carbamate?
The IUPAC name of butyl N-(1-phenylethyl)carbamate (CID 571821) is butyl N-(1-phenylethyl)carbamate.
What is the SMILES notation for butyl N-(1-phenylethyl)carbamate?
The canonical SMILES for butyl N-(1-phenylethyl)carbamate is CCCCOC(=O)NC(C)c1ccccc1.
What is the InChIKey of butyl N-(1-phenylethyl)carbamate?
The InChIKey is XCRVICRUXUKNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-4-10-16-13(15)14-11(2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,14,15).
What are the key properties of butyl N-(1-phenylethyl)carbamate?
butyl N-(1-phenylethyl)carbamate has a molecular weight of 221.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(1-phenylethyl)carbamate is sourced from PubChem (CID 571821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).