2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide

C15H14BrN3O — CID 115897513

IUPAC2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CNc1ccc(Br)c2ccccc12
InChIInChI=1S/C15H14BrN3O/c16-13-6-7-14(12-5-2-1-4-11(12)13)19-10-15(20)18-9-3-8-17/h1-2,4-7,19H,3,9-10H2,(H,18,20)
InChIKeyQRBLBSKRFXXMHX-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.04
Rot. Bonds5

About 2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide

2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide (PubChem CID 115897513) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide
PubChem CID115897513
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CNc1ccc(Br)c2ccccc12
InChIInChI=1S/C15H14BrN3O/c16-13-6-7-14(12-5-2-1-4-11(12)13)19-10-15(20)18-9-3-8-17/h1-2,4-7,19H,3,9-10H2,(H,18,20)
InChIKeyQRBLBSKRFXXMHX-UHFFFAOYSA-N
XLogP3.04
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide 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-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide
CID 107797867
2-[[2-(benzylamino)-2-oxoethyl]amino]-N-(2-cyanoethyl)acetamide
CID 60972076
2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide
CID 63334311
N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide
CID 28585854
2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide
CID 28572795
2-anilino-N-(3-cyanopropyl)acetamide
CID 62666657
N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide
CID 107789307
2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide
CID 82713144
1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea
CID 108900661
3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile
CID 11832579
N-(2-cyanoethyl)-2-(1,2-oxazol-3-ylmethylamino)acetamide
CID 81177679
N-(4-bromonaphthalen-1-yl)-2-cyanopropanamide
CID 113349937

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide (CID 115897513) is 2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide is N#CCCNC(=O)CNc1ccc(Br)c2ccccc12.
What is the InChIKey of 2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide?
The InChIKey is QRBLBSKRFXXMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c16-13-6-7-14(12-5-2-1-4-11(12)13)19-10-15(20)18-9-3-8-17/h1-2,4-7,19H,3,9-10H2,(H,18,20).
What are the key properties of 2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide?
2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide has a molecular weight of 332.20 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 115897513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).