methyl 2-[1-(4-bromophenyl)propylamino]butanoate

C14H20BrNO2 — CID 115352622

IUPACmethyl 2-[1-(4-bromophenyl)propylamino]butanoate
SMILESCCC(NC(CC)c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C14H20BrNO2/c1-4-12(10-6-8-11(15)9-7-10)16-13(5-2)14(17)18-3/h6-9,12-13,16H,4-5H2,1-3H3
InChIKeyHXVZHVBDKJPUCY-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.44
Rot. Bonds6

About methyl 2-[1-(4-bromophenyl)propylamino]butanoate

methyl 2-[1-(4-bromophenyl)propylamino]butanoate (PubChem CID 115352622) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is methyl 2-[1-(4-bromophenyl)propylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-bromophenyl)propylamino]butanoate
PubChem CID115352622
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Namemethyl 2-[1-(4-bromophenyl)propylamino]butanoate
SMILESCCC(NC(CC)c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C14H20BrNO2/c1-4-12(10-6-8-11(15)9-7-10)16-13(5-2)14(17)18-3/h6-9,12-13,16H,4-5H2,1-3H3
InChIKeyHXVZHVBDKJPUCY-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(4-bromophenyl)propylamino]acetate
CID 43177477
(2S)-2-[[(1R)-1-(4-bromophenyl)propyl]amino]propanamide
CID 8643345
ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate
CID 64669154
ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate
CID 95358471
2-amino-N-[1-(4-bromophenyl)propyl]acetamide
CID 43233777
methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate
CID 43732334
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate
CID 113252749
2-amino-N-[1-(4-bromophenyl)propyl]-3-methoxypropanamide
CID 81083078
2-[1-(4-bromophenyl)propylamino]-N-methylpropanamide
CID 60673174
(2R)-2-[[(1R)-1-(4-bromophenyl)propyl]amino]-N-methylpropanamide
CID 8643427
N-[1-(4-bromophenyl)propyl]-3-methylpentan-2-amine
CID 43692297

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-bromophenyl)propylamino]butanoate?
The IUPAC name of methyl 2-[1-(4-bromophenyl)propylamino]butanoate (CID 115352622) is methyl 2-[1-(4-bromophenyl)propylamino]butanoate.
What is the SMILES notation for methyl 2-[1-(4-bromophenyl)propylamino]butanoate?
The canonical SMILES for methyl 2-[1-(4-bromophenyl)propylamino]butanoate is CCC(NC(CC)c1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[1-(4-bromophenyl)propylamino]butanoate?
The InChIKey is HXVZHVBDKJPUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-12(10-6-8-11(15)9-7-10)16-13(5-2)14(17)18-3/h6-9,12-13,16H,4-5H2,1-3H3.
What are the key properties of methyl 2-[1-(4-bromophenyl)propylamino]butanoate?
methyl 2-[1-(4-bromophenyl)propylamino]butanoate has a molecular weight of 314.22 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-bromophenyl)propylamino]butanoate is sourced from PubChem (CID 115352622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).