[1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate

C12H17BrN2O2 — CID 13103191

IUPAC[1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate
SMILESCN(C)CCC(OC(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2O2/c1-15(2)8-7-11(17-12(14)16)9-3-5-10(13)6-4-9/h3-6,11H,7-8H2,1-2H3,(H2,14,16)
InChIKeyMLTRMGWFJUDPMV-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.54
Rot. Bonds5

About [1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate

[1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate (PubChem CID 13103191) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is [1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate
PubChem CID13103191
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name[1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate
SMILESCN(C)CCC(OC(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2O2/c1-15(2)8-7-11(17-12(14)16)9-3-5-10(13)6-4-9/h3-6,11H,7-8H2,1-2H3,(H2,14,16)
InChIKeyMLTRMGWFJUDPMV-UHFFFAOYSA-N
XLogP2.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate?
The IUPAC name of [1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate (CID 13103191) is [1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate.
What is the SMILES notation for [1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate?
The canonical SMILES for [1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate is CN(C)CCC(OC(N)=O)c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate?
The InChIKey is MLTRMGWFJUDPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-15(2)8-7-11(17-12(14)16)9-3-5-10(13)6-4-9/h3-6,11H,7-8H2,1-2H3,(H2,14,16).
What are the key properties of [1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate?
[1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate has a molecular weight of 301.18 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-3-(dimethylamino)propyl] carbamate is sourced from PubChem (CID 13103191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).