(2S)-2-(3-bromo-N-propylanilino)butanoic acid

C13H18BrNO2 — CID 100519030

IUPAC(2S)-2-(3-bromo-N-propylanilino)butanoic acid
SMILESCCCN(c1cccc(Br)c1)[C@@H](CC)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-8-15(12(4-2)13(16)17)11-7-5-6-10(14)9-11/h5-7,9,12H,3-4,8H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyNJXGHJUYKDCSSD-LBPRGKRZSA-N
MW300.20 g/mol
LogP3.53
Rot. Bonds6

About (2S)-2-(3-bromo-N-propylanilino)butanoic acid

(2S)-2-(3-bromo-N-propylanilino)butanoic acid (PubChem CID 100519030) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (2S)-2-(3-bromo-N-propylanilino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-bromo-N-propylanilino)butanoic acid
PubChem CID100519030
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(2S)-2-(3-bromo-N-propylanilino)butanoic acid
SMILESCCCN(c1cccc(Br)c1)[C@@H](CC)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-8-15(12(4-2)13(16)17)11-7-5-6-10(14)9-11/h5-7,9,12H,3-4,8H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyNJXGHJUYKDCSSD-LBPRGKRZSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3-chloro-N-propylanilino)butanoic acid
CID 125045045
(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid
CID 125045070
(2S)-2-(4-methyl-N-propylanilino)butanoic acid
CID 100517320
2-(3-amino-N-propylanilino)pentanoic acid
CID 83041157
N-(3-bromophenyl)-N-propylacetamide
CID 67272874
2-[(3-bromo-N-methylanilino)methyl]butanoic acid
CID 115249853
N-(3-bromophenyl)-3-methyl-N-propylbut-2-enamide
CID 19760221
2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid
CID 21217896
4-(3-bromo-N-propylanilino)butanoic acid
CID 100519019
4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid
CID 115165040
(2R)-2-(N-ethyl-3-nitroanilino)butanoic acid
CID 100521914
3-bromo-N-ethyl-N-propylaniline
CID 58544975

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromo-N-propylanilino)butanoic acid?
The IUPAC name of (2S)-2-(3-bromo-N-propylanilino)butanoic acid (CID 100519030) is (2S)-2-(3-bromo-N-propylanilino)butanoic acid.
What is the SMILES notation for (2S)-2-(3-bromo-N-propylanilino)butanoic acid?
The canonical SMILES for (2S)-2-(3-bromo-N-propylanilino)butanoic acid is CCCN(c1cccc(Br)c1)[C@@H](CC)C(=O)O.
What is the InChIKey of (2S)-2-(3-bromo-N-propylanilino)butanoic acid?
The InChIKey is NJXGHJUYKDCSSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-8-15(12(4-2)13(16)17)11-7-5-6-10(14)9-11/h5-7,9,12H,3-4,8H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-bromo-N-propylanilino)butanoic acid?
(2S)-2-(3-bromo-N-propylanilino)butanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromo-N-propylanilino)butanoic acid is sourced from PubChem (CID 100519030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).