methyl 3-(hexylamino)-4-methylbenzoate

C15H23NO2 — CID 43228580

IUPACmethyl 3-(hexylamino)-4-methylbenzoate
SMILESCCCCCCNc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C15H23NO2/c1-4-5-6-7-10-16-14-11-13(15(17)18-3)9-8-12(14)2/h8-9,11,16H,4-7,10H2,1-3H3
InChIKeyZALYXFDDRRGOMS-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.77
Rot. Bonds7

About methyl 3-(hexylamino)-4-methylbenzoate

methyl 3-(hexylamino)-4-methylbenzoate (PubChem CID 43228580) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 3-(hexylamino)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(hexylamino)-4-methylbenzoate
PubChem CID43228580
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 3-(hexylamino)-4-methylbenzoate
SMILESCCCCCCNc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C15H23NO2/c1-4-5-6-7-10-16-14-11-13(15(17)18-3)9-8-12(14)2/h8-9,11,16H,4-7,10H2,1-3H3
InChIKeyZALYXFDDRRGOMS-UHFFFAOYSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(octylamino)benzoate
CID 82796381
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
methyl 4-methyl-3-(octan-2-ylamino)benzoate
CID 43680521
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213
3-(butylamino)-N,4-dimethylbenzamide
CID 43726955
methyl 4-methyl-3-pentylbenzoate
CID 142303739
methyl 3-(2,2-dimethoxyethylamino)-4-methylbenzoate
CID 63685165
methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
CID 60690722
4-(heptylamino)-3-methylbenzamide
CID 43706885

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hexylamino)-4-methylbenzoate?
The IUPAC name of methyl 3-(hexylamino)-4-methylbenzoate (CID 43228580) is methyl 3-(hexylamino)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(hexylamino)-4-methylbenzoate?
The canonical SMILES for methyl 3-(hexylamino)-4-methylbenzoate is CCCCCCNc1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 3-(hexylamino)-4-methylbenzoate?
The InChIKey is ZALYXFDDRRGOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-5-6-7-10-16-14-11-13(15(17)18-3)9-8-12(14)2/h8-9,11,16H,4-7,10H2,1-3H3.
What are the key properties of methyl 3-(hexylamino)-4-methylbenzoate?
methyl 3-(hexylamino)-4-methylbenzoate has a molecular weight of 249.35 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hexylamino)-4-methylbenzoate is sourced from PubChem (CID 43228580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).