methyl N-[2-(3-bromophenyl)butyl]carbamate

C12H16BrNO2 — CID 142589705

IUPACmethyl N-[2-(3-bromophenyl)butyl]carbamate
SMILESCCC(CNC(=O)OC)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-3-9(8-14-12(15)16-2)10-5-4-6-11(13)7-10/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKeyZIHAMLOJFOJPGU-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.30
Rot. Bonds4

About methyl N-[2-(3-bromophenyl)butyl]carbamate

methyl N-[2-(3-bromophenyl)butyl]carbamate (PubChem CID 142589705) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is methyl N-[2-(3-bromophenyl)butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(3-bromophenyl)butyl]carbamate
PubChem CID142589705
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Namemethyl N-[2-(3-bromophenyl)butyl]carbamate
SMILESCCC(CNC(=O)OC)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-3-9(8-14-12(15)16-2)10-5-4-6-11(13)7-10/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKeyZIHAMLOJFOJPGU-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-N-propylbutan-1-amine
CID 79443196
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
methyl 2-(3-bromophenyl)-2-(butan-2-ylamino)acetate
CID 54908509
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate
CID 107250353
2-[1-(3-bromophenyl)propylamino]-N-(2-methoxyethyl)acetamide
CID 112700031
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
CID 172861742
CID 172861742
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
methyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate
CID 70608691
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
2-(4-bromophenyl)-N-(2-phenylbutyl)acetamide
CID 43017681

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(3-bromophenyl)butyl]carbamate?
The IUPAC name of methyl N-[2-(3-bromophenyl)butyl]carbamate (CID 142589705) is methyl N-[2-(3-bromophenyl)butyl]carbamate.
What is the SMILES notation for methyl N-[2-(3-bromophenyl)butyl]carbamate?
The canonical SMILES for methyl N-[2-(3-bromophenyl)butyl]carbamate is CCC(CNC(=O)OC)c1cccc(Br)c1.
What is the InChIKey of methyl N-[2-(3-bromophenyl)butyl]carbamate?
The InChIKey is ZIHAMLOJFOJPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-9(8-14-12(15)16-2)10-5-4-6-11(13)7-10/h4-7,9H,3,8H2,1-2H3,(H,14,15).
What are the key properties of methyl N-[2-(3-bromophenyl)butyl]carbamate?
methyl N-[2-(3-bromophenyl)butyl]carbamate has a molecular weight of 286.17 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(3-bromophenyl)butyl]carbamate is sourced from PubChem (CID 142589705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).