2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid

C14H20BrNO2 — CID 65057440

IUPAC2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(C)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-4-10(2)16(9-14(17)18)11(3)12-5-7-13(15)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,17,18)
InChIKeyAELUZROGVWVIQV-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.70
Rot. Bonds6

About 2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid

2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid (PubChem CID 65057440) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid
PubChem CID65057440
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(C)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-4-10(2)16(9-14(17)18)11(3)12-5-7-13(15)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,17,18)
InChIKeyAELUZROGVWVIQV-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

2-[1-(4-bromophenyl)ethyl-propylamino]acetic acid
CID 65064536
2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid
CID 65062499
2-[propan-2-yl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65057052
2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid
CID 65058039
2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid
CID 54925961
2-[butan-2-yl(propan-2-yl)amino]acetic acid
CID 60839836
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-[1-(4-bromophenyl)ethylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066149
N-[1-(4-bromophenyl)ethyl]-N-methylbutanamide
CID 166191857
3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid
CID 82328455
2-[carboxymethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65065744
2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
CID 65056837

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid (CID 65057440) is 2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(C)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid?
The InChIKey is AELUZROGVWVIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-10(2)16(9-14(17)18)11(3)12-5-7-13(15)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid?
2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic 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 2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid is sourced from PubChem (CID 65057440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).