3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid

C14H19BrN2O2 — CID 117004302

IUPAC3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid
SMILESCc1ccc(N2CCC(NCCC(=O)O)C2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-10-2-3-13(12(15)8-10)17-7-5-11(9-17)16-6-4-14(18)19/h2-3,8,11,16H,4-7,9H2,1H3,(H,18,19)
InChIKeyUOROUCCHGVUBDW-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.40
Rot. Bonds5

About 3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid

3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid (PubChem CID 117004302) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid
PubChem CID117004302
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid
SMILESCc1ccc(N2CCC(NCCC(=O)O)C2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-10-2-3-13(12(15)8-10)17-7-5-11(9-17)16-6-4-14(18)19/h2-3,8,11,16H,4-7,9H2,1H3,(H,18,19)
InChIKeyUOROUCCHGVUBDW-UHFFFAOYSA-N
XLogP2.40
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(2-bromo-4-methylphenyl)piperidin-3-yl]amino]ethanol
CID 117004977
3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004291
2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004212
1-(2,5-dimethylphenyl)-N-propylpyrrolidin-3-amine
CID 43314896
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
CID 114062309
3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
CID 82809979
3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]propanoic acid
CID 56777931
2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004643
2-[[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004183
N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine
CID 117004393
2-amino-N-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-(4-methylphenyl)acetamide
CID 120670298
1-(2-bromo-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 139516178

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid?
The IUPAC name of 3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid (CID 117004302) is 3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid?
The canonical SMILES for 3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid is Cc1ccc(N2CCC(NCCC(=O)O)C2)c(Br)c1.
What is the InChIKey of 3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid?
The InChIKey is UOROUCCHGVUBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-2-3-13(12(15)8-10)17-7-5-11(9-17)16-6-4-14(18)19/h2-3,8,11,16H,4-7,9H2,1H3,(H,18,19).
What are the key properties of 3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid?
3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid has a molecular weight of 327.22 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid is sourced from PubChem (CID 117004302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).