methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate

C14H22N2O3 — CID 106119813

IUPACmethyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate
SMILESCOC(=O)c1cc(NCCCC(C)O)cc(C)c1N
InChIInChI=1S/C14H22N2O3/c1-9-7-11(16-6-4-5-10(2)17)8-12(13(9)15)14(18)19-3/h7-8,10,16-17H,4-6,15H2,1-3H3
InChIKeyGPXFWFQSXRCMRZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.94
Rot. Bonds6

About methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate

methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate (PubChem CID 106119813) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate
PubChem CID106119813
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Namemethyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate
SMILESCOC(=O)c1cc(NCCCC(C)O)cc(C)c1N
InChIInChI=1S/C14H22N2O3/c1-9-7-11(16-6-4-5-10(2)17)8-12(13(9)15)14(18)19-3/h7-8,10,16-17H,4-6,15H2,1-3H3
InChIKeyGPXFWFQSXRCMRZ-UHFFFAOYSA-N
XLogP1.94
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate
CID 106154587
methyl 2-amino-5-(4-methylpentylamino)benzoate
CID 63002592
methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate
CID 106184215
methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate
CID 106250848
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate
CID 82882452
methyl 2-amino-5-iodo-3-methylbenzoate
CID 121230653
ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
CID 144894473
methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate
CID 106039570
5-(3-amino-5-propoxyanilino)pentan-2-ol
CID 106119873
2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid
CID 83143214
methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate
CID 103505146

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate?
The IUPAC name of methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate (CID 106119813) is methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate.
What is the SMILES notation for methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate?
The canonical SMILES for methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate is COC(=O)c1cc(NCCCC(C)O)cc(C)c1N.
What is the InChIKey of methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate?
The InChIKey is GPXFWFQSXRCMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-9-7-11(16-6-4-5-10(2)17)8-12(13(9)15)14(18)19-3/h7-8,10,16-17H,4-6,15H2,1-3H3.
What are the key properties of methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate?
methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate has a molecular weight of 266.34 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate is sourced from PubChem (CID 106119813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).