2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid

C14H17NO2 — CID 106231039

IUPAC2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid
SMILESC#CC(CCC)Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C14H17NO2/c1-4-6-11(5-2)15-13-8-7-10(3)9-12(13)14(16)17/h2,7-9,11,15H,4,6H2,1,3H3,(H,16,17)
InChIKeyUSBIKUWVDUUZGR-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.91
Rot. Bonds5

About 2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid

2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid (PubChem CID 106231039) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid
PubChem CID106231039
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid
SMILESC#CC(CCC)Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C14H17NO2/c1-4-6-11(5-2)15-13-8-7-10(3)9-12(13)14(16)17/h2,7-9,11,15H,4,6H2,1,3H3,(H,16,17)
InChIKeyUSBIKUWVDUUZGR-UHFFFAOYSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(but-3-yn-2-ylamino)-5-methylbenzoic acid
CID 114417638
5-methyl-2-(propan-2-ylamino)benzoic acid
CID 13064660
N-hex-1-yn-3-yl-2-hydroxy-4-methylbenzamide
CID 103528937
4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid
CID 106232974
5-methyl-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201776
2-(butylamino)-5-methylbenzoic acid
CID 18802498
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid
CID 106231239
2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid
CID 106231013
1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid
CID 106231022
2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232672
3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid
CID 106232988

Frequently Asked Questions

What is the IUPAC name of 2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid?
The IUPAC name of 2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid (CID 106231039) is 2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid.
What is the SMILES notation for 2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid?
The canonical SMILES for 2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid is C#CC(CCC)Nc1ccc(C)cc1C(=O)O.
What is the InChIKey of 2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid?
The InChIKey is USBIKUWVDUUZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-6-11(5-2)15-13-8-7-10(3)9-12(13)14(16)17/h2,7-9,11,15H,4,6H2,1,3H3,(H,16,17).
What are the key properties of 2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid?
2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid is sourced from PubChem (CID 106231039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).