N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide

C13H15BrN2O — CID 106229271

IUPACN-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide
SMILESC#CC(CC)NCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O/c1-3-11(4-2)15-9-13(17)16-12-7-5-6-10(14)8-12/h1,5-8,11,15H,4,9H2,2H3,(H,16,17)
InChIKeyBHHSNBPNAWXBFB-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.39
Rot. Bonds5

About N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide

N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide (PubChem CID 106229271) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide
PubChem CID106229271
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC NameN-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide
SMILESC#CC(CC)NCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O/c1-3-11(4-2)15-9-13(17)16-12-7-5-6-10(14)8-12/h1,5-8,11,15H,4,9H2,2H3,(H,16,17)
InChIKeyBHHSNBPNAWXBFB-UHFFFAOYSA-N
XLogP2.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)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

N-(3-bromophenyl)-2-(hex-1-yn-3-ylamino)acetamide
CID 106229957
N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide
CID 113477360
2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide
CID 103914228
2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-ethylpropanamide
CID 60696138
N-(3-bromophenyl)-2-(2-methylbutylamino)acetamide
CID 62693083
N-[2-(3-bromoanilino)-2-oxoethyl]propanamide
CID 113000509
2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-tert-butylpropanamide
CID 115745368
2-(but-3-yn-2-ylamino)-N-(3-methylphenyl)acetamide
CID 114416946
N-(3-bromophenyl)-3-(ethylamino)butanamide
CID 62838058
N-(3-bromophenyl)-2-cyanoacetamide
CID 846049
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
N-(3-bromophenyl)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]acetamide
CID 81352967

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide?
The IUPAC name of N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide (CID 106229271) is N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide is C#CC(CC)NCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide?
The InChIKey is BHHSNBPNAWXBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-3-11(4-2)15-9-13(17)16-12-7-5-6-10(14)8-12/h1,5-8,11,15H,4,9H2,2H3,(H,16,17).
What are the key properties of N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide?
N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide has a molecular weight of 295.18 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide is sourced from PubChem (CID 106229271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).