4-(hex-5-ynylamino)-3-methylbenzoic acid

C14H17NO2 — CID 106213810

IUPAC4-(hex-5-ynylamino)-3-methylbenzoic acid
SMILESC#CCCCCNc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H17NO2/c1-3-4-5-6-9-15-13-8-7-12(14(16)17)10-11(13)2/h1,7-8,10,15H,4-6,9H2,2H3,(H,16,17)
InChIKeyJOZORZGHMDFAPX-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.91
Rot. Bonds6

About 4-(hex-5-ynylamino)-3-methylbenzoic acid

4-(hex-5-ynylamino)-3-methylbenzoic acid (PubChem CID 106213810) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-(hex-5-ynylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(hex-5-ynylamino)-3-methylbenzoic acid
PubChem CID106213810
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4-(hex-5-ynylamino)-3-methylbenzoic acid
SMILESC#CCCCCNc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H17NO2/c1-3-4-5-6-9-15-13-8-7-12(14(16)17)10-11(13)2/h1,7-8,10,15H,4-6,9H2,2H3,(H,16,17)
InChIKeyJOZORZGHMDFAPX-UHFFFAOYSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid
CID 106216113
3-(hept-6-ynoylamino)-4-methylbenzoic acid
CID 114028456
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid
CID 167662505
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
4-(hexadec-4-enylamino)-3-methylbenzoic acid
CID 54038503
4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
CID 20536479
3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 62710111
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
3-hydroxy-4-(octylamino)benzoic acid
CID 22040304

Frequently Asked Questions

What is the IUPAC name of 4-(hex-5-ynylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(hex-5-ynylamino)-3-methylbenzoic acid (CID 106213810) is 4-(hex-5-ynylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(hex-5-ynylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(hex-5-ynylamino)-3-methylbenzoic acid is C#CCCCCNc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-(hex-5-ynylamino)-3-methylbenzoic acid?
The InChIKey is JOZORZGHMDFAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-4-5-6-9-15-13-8-7-12(14(16)17)10-11(13)2/h1,7-8,10,15H,4-6,9H2,2H3,(H,16,17).
What are the key properties of 4-(hex-5-ynylamino)-3-methylbenzoic acid?
4-(hex-5-ynylamino)-3-methylbenzoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hex-5-ynylamino)-3-methylbenzoic acid is sourced from PubChem (CID 106213810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).