benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate

C18H16BrNO2 — CID 170463566

IUPACbenzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccccc1Br)OCc1ccccc1
InChIInChI=1S/C18H16BrNO2/c19-17-12-5-4-10-16(17)11-6-7-13-20-18(21)22-14-15-8-2-1-3-9-15/h1-5,8-10,12H,7,13-14H2,(H,20,21)
InChIKeyFCXMGQXQKGLMAA-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.12
Rot. Bonds4

About benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate

benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate (PubChem CID 170463566) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
PubChem CID170463566
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Namebenzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccccc1Br)OCc1ccccc1
InChIInChI=1S/C18H16BrNO2/c19-17-12-5-4-10-16(17)11-6-7-13-20-18(21)22-14-15-8-2-1-3-9-15/h1-5,8-10,12H,7,13-14H2,(H,20,21)
InChIKeyFCXMGQXQKGLMAA-UHFFFAOYSA-N
XLogP4.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl N-[4-(2-bromophenyl)but-3-ynyl]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

benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
CID 170462528
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
CID 170462106
benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386
benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170463203
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463044
benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate (CID 170463566) is benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1ccccc1Br)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate?
The InChIKey is FCXMGQXQKGLMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2/c19-17-12-5-4-10-16(17)11-6-7-13-20-18(21)22-14-15-8-2-1-3-9-15/h1-5,8-10,12H,7,13-14H2,(H,20,21).
What are the key properties of benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate?
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate has a molecular weight of 358.24 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).