tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate

C21H26BrNO2 — CID 143373859

IUPACtert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate
SMILESCc1ccc(C(CN(C)C(=O)OC(C)(C)C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H26BrNO2/c1-15-6-8-16(9-7-15)19(17-10-12-18(22)13-11-17)14-23(5)20(24)25-21(2,3)4/h6-13,19H,14H2,1-5H3
InChIKeyLSRMUVXRIXBCBI-UHFFFAOYSA-N
MW404.35 g/mol
LogP5.76
Rot. Bonds4

About tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate

tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate (PubChem CID 143373859) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate
PubChem CID143373859
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC Nametert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate
SMILESCc1ccc(C(CN(C)C(=O)OC(C)(C)C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H26BrNO2/c1-15-6-8-16(9-7-15)19(17-10-12-18(22)13-11-17)14-23(5)20(24)25-21(2,3)4/h6-13,19H,14H2,1-5H3
InChIKeyLSRMUVXRIXBCBI-UHFFFAOYSA-N
XLogP5.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-(2-amino-2-phenylethyl)-N-methylcarbamate
CID 67066123
2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
CID 67440427
3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid
CID 163600264
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate
CID 118974939
(2R)-2-[(3-bromophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 25417710
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 25417717
tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 23630653
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate (CID 143373859) is tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate is Cc1ccc(C(CN(C)C(=O)OC(C)(C)C)c2ccc(Br)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate?
The InChIKey is LSRMUVXRIXBCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2/c1-15-6-8-16(9-7-15)19(17-10-12-18(22)13-11-17)14-23(5)20(24)25-21(2,3)4/h6-13,19H,14H2,1-5H3.
What are the key properties of tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate has a molecular weight of 404.35 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 143373859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).