azane;2-butylbenzoic acid

C11H17NO2 — CID 174819524

IUPACazane;2-butylbenzoic acid
SMILESCCCCc1ccccc1C(=O)O.N
InChIInChI=1S/C11H14O2.H3N/c1-2-3-6-9-7-4-5-8-10(9)11(12)13;/h4-5,7-8H,2-3,6H2,1H3,(H,12,13);1H3
InChIKeyFABGGTIXNHGRNM-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.89
Rot. Bonds4

About azane;2-butylbenzoic acid

azane;2-butylbenzoic acid (PubChem CID 174819524) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is azane;2-butylbenzoic acid.

Molecular Properties

Compound Nameazane;2-butylbenzoic acid
PubChem CID174819524
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameazane;2-butylbenzoic acid
SMILESCCCCc1ccccc1C(=O)O.N
InChIInChI=1S/C11H14O2.H3N/c1-2-3-6-9-7-4-5-8-10(9)11(12)13;/h4-5,7-8H,2-3,6H2,1H3,(H,12,13);1H3
InChIKeyFABGGTIXNHGRNM-UHFFFAOYSA-N
XLogP2.89
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-butylbenzamide
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2-[2-(pentylamino)ethyl]benzoic acid
CID 104546845
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2-[3-(4-ethylphenyl)propyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of azane;2-butylbenzoic acid?
The IUPAC name of azane;2-butylbenzoic acid (CID 174819524) is azane;2-butylbenzoic acid.
What is the SMILES notation for azane;2-butylbenzoic acid?
The canonical SMILES for azane;2-butylbenzoic acid is CCCCc1ccccc1C(=O)O.N.
What is the InChIKey of azane;2-butylbenzoic acid?
The InChIKey is FABGGTIXNHGRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.H3N/c1-2-3-6-9-7-4-5-8-10(9)11(12)13;/h4-5,7-8H,2-3,6H2,1H3,(H,12,13);1H3.
What are the key properties of azane;2-butylbenzoic acid?
azane;2-butylbenzoic acid has a molecular weight of 195.26 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-butylbenzoic acid is sourced from PubChem (CID 174819524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).