tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate

C13H18BrNO2 — CID 140996578

IUPACtert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate
SMILESCc1cccc(C(Br)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H18BrNO2/c1-9-6-5-7-10(8-9)11(14)15-12(16)17-13(2,3)4/h5-8,11H,1-4H3,(H,15,16)
InChIKeySVBYWSCMTXEANP-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.91
Rot. Bonds2

About tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate

tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate (PubChem CID 140996578) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate
PubChem CID140996578
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nametert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate
SMILESCc1cccc(C(Br)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H18BrNO2/c1-9-6-5-7-10(8-9)11(14)15-12(16)17-13(2,3)4/h5-8,11H,1-4H3,(H,15,16)
InChIKeySVBYWSCMTXEANP-UHFFFAOYSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-methyl-1-[1-(3-methylphenyl)ethylamino]butan-2-yl]carbamate
CID 103711119
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011709
methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 177399741
tert-butyl N-[2-[1-(3-methylphenyl)ethylamino]butyl]carbamate
CID 107251337
tert-butyl N-[1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012278
tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate
CID 107253277
tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate
CID 102730592
tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 125455376
tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate
CID 81361338
methyl 2-[[2-(3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]acetate
CID 18011722
(2R)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434622

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate (CID 140996578) is tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate is Cc1cccc(C(Br)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate?
The InChIKey is SVBYWSCMTXEANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9-6-5-7-10(8-9)11(14)15-12(16)17-13(2,3)4/h5-8,11H,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate?
tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate has a molecular weight of 300.20 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate is sourced from PubChem (CID 140996578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).