ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate

C16H18BrNO2 — CID 178164704

IUPACethane;phenyl N-(4-bromo-3-methylphenyl)carbamate
SMILESCC.Cc1cc(NC(=O)Oc2ccccc2)ccc1Br
InChIInChI=1S/C14H12BrNO2.C2H6/c1-10-9-11(7-8-13(10)15)16-14(17)18-12-5-3-2-4-6-12;1-2/h2-9H,1H3,(H,16,17);1-2H3
InChIKeyPUEIQPTWLZNXIO-UHFFFAOYSA-N
MW336.23 g/mol
LogP5.39
Rot. Bonds2

About ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate

ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate (PubChem CID 178164704) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate.

Molecular Properties

Compound Nameethane;phenyl N-(4-bromo-3-methylphenyl)carbamate
PubChem CID178164704
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Nameethane;phenyl N-(4-bromo-3-methylphenyl)carbamate
SMILESCC.Cc1cc(NC(=O)Oc2ccccc2)ccc1Br
InChIInChI=1S/C14H12BrNO2.C2H6/c1-10-9-11(7-8-13(10)15)16-14(17)18-12-5-3-2-4-6-12;1-2/h2-9H,1H3,(H,16,17);1-2H3
InChIKeyPUEIQPTWLZNXIO-UHFFFAOYSA-N
XLogP5.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.23
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

phenyl N-(3-methyl-4-phenoxyphenyl)carbamate
CID 139442804
[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
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phenyl N-[5-(fluorooxycarbonylamino)-2-methylphenyl]carbamate
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phenyl N-(2-bromo-4-methylphenyl)carbamate
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N'-(4-bromo-3-methylphenyl)-2,2-dimethyl-N-phenylpropanediamide
CID 108967197
1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
2-bromo-N-(4-bromo-3-methylphenyl)benzamide
CID 2505928
phenyl N-(3-hydroxy-4-methoxyphenyl)carbamate
CID 60637496
2-bromo-N-(4-bromo-3-methylphenyl)propanamide
CID 12708491
phenyl N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamate
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N-(4-bromo-3-methylphenyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 2438529

Frequently Asked Questions

What is the IUPAC name of ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate?
The IUPAC name of ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate (CID 178164704) is ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate.
What is the SMILES notation for ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate?
The canonical SMILES for ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate is CC.Cc1cc(NC(=O)Oc2ccccc2)ccc1Br.
What is the InChIKey of ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate?
The InChIKey is PUEIQPTWLZNXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2.C2H6/c1-10-9-11(7-8-13(10)15)16-14(17)18-12-5-3-2-4-6-12;1-2/h2-9H,1H3,(H,16,17);1-2H3.
What are the key properties of ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate?
ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate has a molecular weight of 336.23 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate is sourced from PubChem (CID 178164704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).