benzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate

C17H17N3O2 — CID 46881883

IUPACbenzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate
SMILESN#C[C@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H17N3O2/c18-11-16(10-13-6-8-15(19)9-7-13)20-17(21)22-12-14-4-2-1-3-5-14/h1-9,16H,10,12,19H2,(H,20,21)/t16-/m0/s1
InChIKeyZWAYJLQYDULZLY-INIZCTEOSA-N
MW295.34 g/mol
LogP2.63
Rot. Bonds5

About benzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate

benzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate (PubChem CID 46881883) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is benzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate
PubChem CID46881883
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Namebenzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate
SMILESN#C[C@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H17N3O2/c18-11-16(10-13-6-8-15(19)9-7-13)20-17(21)22-12-14-4-2-1-3-5-14/h1-9,16H,10,12,19H2,(H,20,21)/t16-/m0/s1
InChIKeyZWAYJLQYDULZLY-INIZCTEOSA-N
XLogP2.63
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate (CID 46881883) is benzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate is N#C[C@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate?
The InChIKey is ZWAYJLQYDULZLY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17N3O2/c18-11-16(10-13-6-8-15(19)9-7-13)20-17(21)22-12-14-4-2-1-3-5-14/h1-9,16H,10,12,19H2,(H,20,21)/t16-/m0/s1.
What are the key properties of benzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate?
benzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate has a molecular weight of 295.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-(4-aminophenyl)-1-cyanoethyl]carbamate is sourced from PubChem (CID 46881883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).