3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid

C14H20BrNO2 — CID 65056761

IUPAC3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(C)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-10(2)16(8-7-14(17)18)11(3)12-5-4-6-13(15)9-12/h4-6,9-11H,7-8H2,1-3H3,(H,17,18)
InChIKeyHZLQNCQEBXEFDF-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.70
Rot. Bonds6

About 3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid

3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid (PubChem CID 65056761) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid
PubChem CID65056761
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(C)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-10(2)16(8-7-14(17)18)11(3)12-5-4-6-13(15)9-12/h4-6,9-11H,7-8H2,1-3H3,(H,17,18)
InChIKeyHZLQNCQEBXEFDF-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid
CID 65058848
3-[1-naphthalen-2-ylethyl(propan-2-yl)amino]propanoic acid
CID 65057412
3-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]propanoic acid
CID 81371671
3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65056673
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
4-(3-bromophenyl)-4-chlorobutanoic acid
CID 103440218
4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid
CID 81371590
2-[[(1S)-1-(3-bromophenyl)ethyl]sulfamoyl]acetic acid
CID 81371672
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid
CID 82328445
2-(3-bromophenyl)pentanedioic acid
CID 82160246
(2R)-2-[2-(3-bromophenyl)propylamino]propanoic acid
CID 122038180

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid (CID 65056761) is 3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(C)c1cccc(Br)c1.
What is the InChIKey of 3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid?
The InChIKey is HZLQNCQEBXEFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(2)16(8-7-14(17)18)11(3)12-5-4-6-13(15)9-12/h4-6,9-11H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid?
3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid has a molecular weight of 314.22 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 65056761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).