methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate

C14H20BrNO3 — CID 115232567

IUPACmethyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)CCc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-16(9-7-14(17)19-3)8-6-11-4-5-13(18-2)12(15)10-11/h4-5,10H,6-9H2,1-3H3
InChIKeyKFBAEIJOXHBSRB-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.50
Rot. Bonds7

About methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate

methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate (PubChem CID 115232567) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
PubChem CID115232567
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Namemethyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)CCc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-16(9-7-14(17)19-3)8-6-11-4-5-13(18-2)12(15)10-11/h4-5,10H,6-9H2,1-3H3
InChIKeyKFBAEIJOXHBSRB-UHFFFAOYSA-N
XLogP2.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219611
methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate
CID 115174400
methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate
CID 115232572
3-(3-bromo-4-methoxyphenyl)-N-(2-hydroxyethyl)-N-methylpropanamide
CID 60740275
3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea
CID 115192752
methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115232554
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate
CID 115232585
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 117042265
[1-[[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]methyl]cyclopropyl]methanol
CID 115243735
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol
CID 115224072

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate?
The IUPAC name of methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate (CID 115232567) is methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate is COC(=O)CCN(C)CCc1ccc(OC)c(Br)c1.
What is the InChIKey of methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate?
The InChIKey is KFBAEIJOXHBSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-16(9-7-14(17)19-3)8-6-11-4-5-13(18-2)12(15)10-11/h4-5,10H,6-9H2,1-3H3.
What are the key properties of methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate?
methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate has a molecular weight of 330.22 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate is sourced from PubChem (CID 115232567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).