ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate

C13H20N2O2 — CID 43459708

IUPACethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate
SMILESCCCN(Cc1cccc(N)c1)C(=O)OCC
InChIInChI=1S/C13H20N2O2/c1-3-8-15(13(16)17-4-2)10-11-6-5-7-12(14)9-11/h5-7,9H,3-4,8,10,14H2,1-2H3
InChIKeyNVSXLYLJVBHTBX-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.64
Rot. Bonds5

About ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate

ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate (PubChem CID 43459708) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate.

Molecular Properties

Compound Nameethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate
PubChem CID43459708
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate
SMILESCCCN(Cc1cccc(N)c1)C(=O)OCC
InChIInChI=1S/C13H20N2O2/c1-3-8-15(13(16)17-4-2)10-11-6-5-7-12(14)9-11/h5-7,9H,3-4,8,10,14H2,1-2H3
InChIKeyNVSXLYLJVBHTBX-UHFFFAOYSA-N
XLogP2.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(4-aminophenyl)methyl]-N-propylcarbamate
CID 43459532
N-[(3-aminophenyl)methyl]-2-phenyl-N-propylacetamide
CID 43459651
N-[(3-aminophenyl)methyl]-N-propylpentanamide
CID 43383967
N-[(3-aminophenyl)methyl]-2-methoxy-2-methyl-N-propylpropanamide
CID 103017662
N-[(3-aminophenyl)methyl]-N-propylpyrrolidine-1-carboxamide
CID 79160910
N-[(3-aminophenyl)methyl]-2-hydroxy-N-propylbenzamide
CID 43459683
N-[(3-aminophenyl)methyl]-4-chloro-N-propylbenzamide
CID 43459684
N-[(3-aminophenyl)methyl]-N-propylcyclohexanecarboxamide
CID 43459677
benzene-1,3-diol;ethyl N,N-dipropylcarbamate
CID 70629158
N-[(3-aminophenyl)methyl]-N-propylfuran-3-carboxamide
CID 43459665
N-[(3-aminophenyl)methyl]-N-ethyl-3-methoxypropanamide
CID 62588734
N-[(3-aminophenyl)methyl]-N-ethylhexanamide
CID 43383879

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate?
The IUPAC name of ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate (CID 43459708) is ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate.
What is the SMILES notation for ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate?
The canonical SMILES for ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate is CCCN(Cc1cccc(N)c1)C(=O)OCC.
What is the InChIKey of ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate?
The InChIKey is NVSXLYLJVBHTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-8-15(13(16)17-4-2)10-11-6-5-7-12(14)9-11/h5-7,9H,3-4,8,10,14H2,1-2H3.
What are the key properties of ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate?
ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate has a molecular weight of 236.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate is sourced from PubChem (CID 43459708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).