benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate

C17H18BrNO2 — CID 58641875

IUPACbenzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-17(2,14-9-6-10-15(18)11-14)19-16(20)21-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,19,20)
InChIKeyCGRWRJTWKLTVNA-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.61
Rot. Bonds4

About benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate

benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate (PubChem CID 58641875) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
PubChem CID58641875
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Namebenzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-17(2,14-9-6-10-15(18)11-14)19-16(20)21-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,19,20)
InChIKeyCGRWRJTWKLTVNA-UHFFFAOYSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)propan-2-ylcarbamic acid
CID 68549708
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benzyl N-[2-(4-bromophenyl)-2-hydroxypropyl]carbamate
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benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
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2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
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3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate
CID 122598408
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
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2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid
CID 68666360
benzyl N-(4-bromo-2-methylphenyl)carbamate
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(3R)-4-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)pentanoic acid
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CID 104701636

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate (CID 58641875) is benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate is CC(C)(NC(=O)OCc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate?
The InChIKey is CGRWRJTWKLTVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-17(2,14-9-6-10-15(18)11-14)19-16(20)21-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,19,20).
What are the key properties of benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate?
benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate has a molecular weight of 348.24 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 58641875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).