3-[(1S)-1-aminopropyl]-4-bromobenzoic acid

C10H12BrNO2 — CID 130730196

IUPAC3-[(1S)-1-aminopropyl]-4-bromobenzoic acid
SMILESCC[C@H](N)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C10H12BrNO2/c1-2-9(12)7-5-6(10(13)14)3-4-8(7)11/h3-5,9H,2,12H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyJIOLZXJKJIJBCS-VIFPVBQESA-N
MW258.12 g/mol
LogP2.56
Rot. Bonds3

About 3-[(1S)-1-aminopropyl]-4-bromobenzoic acid

3-[(1S)-1-aminopropyl]-4-bromobenzoic acid (PubChem CID 130730196) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 3-[(1S)-1-aminopropyl]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-aminopropyl]-4-bromobenzoic acid
PubChem CID130730196
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name3-[(1S)-1-aminopropyl]-4-bromobenzoic acid
SMILESCC[C@H](N)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C10H12BrNO2/c1-2-9(12)7-5-6(10(13)14)3-4-8(7)11/h3-5,9H,2,12H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyJIOLZXJKJIJBCS-VIFPVBQESA-N
XLogP2.56
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid
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3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
CID 171867229
1-[2-bromo-5-(trifluoromethoxy)phenyl]propan-1-amine
CID 83988951
4-bromo-3-propanoylbenzoic acid
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3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
CID 66510614
3-(1-aminopentyl)-4-fluorobenzoic acid
CID 138110302
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
4-bromo-3-(chloromethyl)benzoic acid
CID 69200947
4-bromo-3-methylsulfanylbenzoic acid
CID 86047371
3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
CID 102765686

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminopropyl]-4-bromobenzoic acid?
The IUPAC name of 3-[(1S)-1-aminopropyl]-4-bromobenzoic acid (CID 130730196) is 3-[(1S)-1-aminopropyl]-4-bromobenzoic acid.
What is the SMILES notation for 3-[(1S)-1-aminopropyl]-4-bromobenzoic acid?
The canonical SMILES for 3-[(1S)-1-aminopropyl]-4-bromobenzoic acid is CC[C@H](N)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 3-[(1S)-1-aminopropyl]-4-bromobenzoic acid?
The InChIKey is JIOLZXJKJIJBCS-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-2-9(12)7-5-6(10(13)14)3-4-8(7)11/h3-5,9H,2,12H2,1H3,(H,13,14)/t9-/m0/s1.
What are the key properties of 3-[(1S)-1-aminopropyl]-4-bromobenzoic acid?
3-[(1S)-1-aminopropyl]-4-bromobenzoic acid has a molecular weight of 258.12 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminopropyl]-4-bromobenzoic acid is sourced from PubChem (CID 130730196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).