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

C18H16BrNO2 — CID 170463568

IUPACbenzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C18H16BrNO2/c19-17-11-9-15(10-12-17)6-4-5-13-20-18(21)22-14-16-7-2-1-3-8-16/h1-3,7-12H,5,13-14H2,(H,20,21)
InChIKeyTWBVPZJZRLLFPO-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.12
Rot. Bonds4

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

benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate (PubChem CID 170463568) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
PubChem CID170463568
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Namebenzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C18H16BrNO2/c19-17-11-9-15(10-12-17)6-4-5-13-20-18(21)22-14-16-7-2-1-3-8-16/h1-3,7-12H,5,13-14H2,(H,20,21)
InChIKeyTWBVPZJZRLLFPO-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'}

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Related Compounds

benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
CID 170463216
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170463080
1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170463321
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate (CID 170463568) is benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(Br)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate?
The InChIKey is TWBVPZJZRLLFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2/c19-17-11-9-15(10-12-17)6-4-5-13-20-18(21)22-14-16-7-2-1-3-8-16/h1-3,7-12H,5,13-14H2,(H,20,21).
What are the key properties of benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate?
benzyl N-[4-(4-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-(4-bromophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).