2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid

C13H18BrNO2 — CID 105403617

IUPAC2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1ccc(C)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-6-15(9-13(16)17)8-11-5-4-10(2)12(14)7-11/h4-5,7H,3,6,8-9H2,1-2H3,(H,16,17)
InChIKeyDHCYWDSYYSYDKB-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.05
Rot. Bonds6

About 2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid

2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid (PubChem CID 105403617) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid
PubChem CID105403617
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1ccc(C)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-6-15(9-13(16)17)8-11-5-4-10(2)12(14)7-11/h4-5,7H,3,6,8-9H2,1-2H3,(H,16,17)
InChIKeyDHCYWDSYYSYDKB-UHFFFAOYSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590
3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid
CID 105403572
2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
CID 122040276
2-[propyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]acetic acid
CID 122040027
2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 55246136
2-[propyl-[(3-propylphenyl)methyl]amino]acetic acid
CID 122040180
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid
CID 39364516
2-[(6-methoxynaphthalen-2-yl)methyl-propylamino]acetic acid
CID 65064840
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008549
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148
2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 102845057
2-[(3,4-dibromophenyl)methyl-propylamino]ethanol
CID 115880013

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid?
The IUPAC name of 2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid (CID 105403617) is 2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid?
The canonical SMILES for 2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1ccc(C)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid?
The InChIKey is DHCYWDSYYSYDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-6-15(9-13(16)17)8-11-5-4-10(2)12(14)7-11/h4-5,7H,3,6,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid?
2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid has a molecular weight of 300.20 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid is sourced from PubChem (CID 105403617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).