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

C19H18BrNO2 — CID 170463586

IUPACbenzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
SMILESCc1cc(Br)ccc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H18BrNO2/c1-15-13-18(20)11-10-17(15)9-5-6-12-21-19(22)23-14-16-7-3-2-4-8-16/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,21,22)
InChIKeyVCPVHKRRIFTNCA-UHFFFAOYSA-N
MW372.26 g/mol
LogP4.43
Rot. Bonds4

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

benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate (PubChem CID 170463586) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
PubChem CID170463586
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Namebenzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
SMILESCc1cc(Br)ccc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H18BrNO2/c1-15-13-18(20)11-10-17(15)9-5-6-12-21-19(22)23-14-16-7-3-2-4-8-16/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,21,22)
InChIKeyVCPVHKRRIFTNCA-UHFFFAOYSA-N
XLogP4.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 54.43
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-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(5-formyl-2-methylphenyl)but-3-ynyl]carbamate
CID 170462461
benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
CID 170462581
benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate
CID 170462543
4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462977
benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate
CID 170462445
4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463123
benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170461917
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate (CID 170463586) is benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate is Cc1cc(Br)ccc1C#CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate?
The InChIKey is VCPVHKRRIFTNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO2/c1-15-13-18(20)11-10-17(15)9-5-6-12-21-19(22)23-14-16-7-3-2-4-8-16/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,21,22).
What are the key properties of benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate has a molecular weight of 372.26 g/mol, XLogP of 4.43, 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-bromo-2-methylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).