butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate

C13H19NO4 — CID 69048784

IUPACbutyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate
SMILESCCCCOC(=O)NC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO4/c1-3-4-7-18-13(17)14-9(2)10-5-6-11(15)12(16)8-10/h5-6,8-9,15-16H,3-4,7H2,1-2H3,(H,14,17)
InChIKeyNYYPAFLPLMAJEO-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.69
Rot. Bonds5

About butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate

butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate (PubChem CID 69048784) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate
PubChem CID69048784
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namebutyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate
SMILESCCCCOC(=O)NC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO4/c1-3-4-7-18-13(17)14-9(2)10-5-6-11(15)12(16)8-10/h5-6,8-9,15-16H,3-4,7H2,1-2H3,(H,14,17)
InChIKeyNYYPAFLPLMAJEO-UHFFFAOYSA-N
XLogP2.69
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
butyl N-(1-phenylethyl)carbamate
CID 571821
4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 66617202
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
butyl N-[1-[3-chloro-4-(cyclopentylcarbamoyl)phenyl]ethyl]carbamate
CID 90422960
butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 125470407
butyl N-(1-aminoethyl)carbamate
CID 87930052
butyl N-(1-iodopropan-2-yl)carbamate
CID 54517423
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
2-(3,4-dihydroxyphenyl)-N-octylpropanamide
CID 139641564

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate?
The IUPAC name of butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate (CID 69048784) is butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate.
What is the SMILES notation for butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate?
The canonical SMILES for butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate is CCCCOC(=O)NC(C)c1ccc(O)c(O)c1.
What is the InChIKey of butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate?
The InChIKey is NYYPAFLPLMAJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-4-7-18-13(17)14-9(2)10-5-6-11(15)12(16)8-10/h5-6,8-9,15-16H,3-4,7H2,1-2H3,(H,14,17).
What are the key properties of butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate?
butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate has a molecular weight of 253.30 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate is sourced from PubChem (CID 69048784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).