benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate

C23H29Br2NO2 — CID 171078217

IUPACbenzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate
SMILESCN(CC(C)(C)CCCC(Br)c1cccc(Br)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H29Br2NO2/c1-23(2,14-8-13-21(25)19-11-7-12-20(24)15-19)17-26(3)22(27)28-16-18-9-5-4-6-10-18/h4-7,9-12,15,21H,8,13-14,16-17H2,1-3H3
InChIKeyMNIDBHVFWIMWGC-UHFFFAOYSA-N
MW511.30 g/mol
LogP7.35
Rot. Bonds9

About benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate

benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate (PubChem CID 171078217) has the molecular formula C23H29Br2NO2 and a molecular weight of 511.30 g/mol. Its IUPAC name is benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate
PubChem CID171078217
Molecular FormulaC23H29Br2NO2
Molecular Weight511.30 g/mol
Exact Mass509.06
IUPAC Namebenzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate
SMILESCN(CC(C)(C)CCCC(Br)c1cccc(Br)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H29Br2NO2/c1-23(2,14-8-13-21(25)19-11-7-12-20(24)15-19)17-26(3)22(27)28-16-18-9-5-4-6-10-18/h4-7,9-12,15,21H,8,13-14,16-17H2,1-3H3
InChIKeyMNIDBHVFWIMWGC-UHFFFAOYSA-N
XLogP7.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.30
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate
CID 171078650
7-bromo-7-(3-bromophenyl)-2,2-dimethylheptan-1-ol
CID 171079501
benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate
CID 176798952
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
7-bromo-7-(3-bromophenyl)-2,2-dimethylheptanal
CID 171079837
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate
CID 171078353
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid
CID 87797194
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate (CID 171078217) is benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate is CN(CC(C)(C)CCCC(Br)c1cccc(Br)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate?
The InChIKey is MNIDBHVFWIMWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Br2NO2/c1-23(2,14-8-13-21(25)19-11-7-12-20(24)15-19)17-26(3)22(27)28-16-18-9-5-4-6-10-18/h4-7,9-12,15,21H,8,13-14,16-17H2,1-3H3.
What are the key properties of benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate?
benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate has a molecular weight of 511.30 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate is sourced from PubChem (CID 171078217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).