2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate

C12H17N3O3 — CID 83202715

IUPAC2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate
SMILESNCc1ccc(CC(=O)NCCOC(N)=O)cc1
InChIInChI=1S/C12H17N3O3/c13-8-10-3-1-9(2-4-10)7-11(16)15-5-6-18-12(14)17/h1-4H,5-8,13H2,(H2,14,17)(H,15,16)
InChIKeySZHUHFNBAYPZDD-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.10
Rot. Bonds6

About 2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate

2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate (PubChem CID 83202715) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate
PubChem CID83202715
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate
SMILESNCc1ccc(CC(=O)NCCOC(N)=O)cc1
InChIInChI=1S/C12H17N3O3/c13-8-10-3-1-9(2-4-10)7-11(16)15-5-6-18-12(14)17/h1-4H,5-8,13H2,(H2,14,17)(H,15,16)
InChIKeySZHUHFNBAYPZDD-UHFFFAOYSA-N
XLogP-0.10
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(aminomethyl)phenyl]-N-(3,3,3-trifluoropropyl)acetamide
CID 63591393
2-[4-(aminomethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide
CID 63589774
2-[4-(aminomethyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 63588886
N-(2-aminooxyethyl)-2-(4-fluorophenyl)acetamide
CID 39243053
2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]ethyl carbamate
CID 86787902
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-hydroxyphenyl)acetamide
CID 81090221
2-[4-(aminomethyl)phenyl]-N-[2-(dimethylsulfamoyl)ethyl]acetamide
CID 106333131
2-[4-(aminomethyl)phenyl]-N-methylacetamide
CID 23301882
N-(2-aminoethyl)-2-(4-aminophenyl)acetamide
CID 55032139
2-[4-(aminomethyl)phenyl]-N-[2-(ethylsulfamoyl)ethyl]acetamide
CID 106333121
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide
CID 77001315
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 60917944

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate?
The IUPAC name of 2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate (CID 83202715) is 2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate?
The canonical SMILES for 2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate is NCc1ccc(CC(=O)NCCOC(N)=O)cc1.
What is the InChIKey of 2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate?
The InChIKey is SZHUHFNBAYPZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-8-10-3-1-9(2-4-10)7-11(16)15-5-6-18-12(14)17/h1-4H,5-8,13H2,(H2,14,17)(H,15,16).
What are the key properties of 2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate?
2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate has a molecular weight of 251.29 g/mol, XLogP of -0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]ethyl carbamate is sourced from PubChem (CID 83202715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).