decyl 2-amino-5-methylbenzoate

C18H29NO2 — CID 65455832

IUPACdecyl 2-amino-5-methylbenzoate
SMILESCCCCCCCCCCOC(=O)c1cc(C)ccc1N
InChIInChI=1S/C18H29NO2/c1-3-4-5-6-7-8-9-10-13-21-18(20)16-14-15(2)11-12-17(16)19/h11-12,14H,3-10,13,19H2,1-2H3
InChIKeyUAVSEWRMNNCGMA-UHFFFAOYSA-N
MW291.43 g/mol
LogP4.87
Rot. Bonds10

About decyl 2-amino-5-methylbenzoate

decyl 2-amino-5-methylbenzoate (PubChem CID 65455832) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is decyl 2-amino-5-methylbenzoate.

Molecular Properties

Compound Namedecyl 2-amino-5-methylbenzoate
PubChem CID65455832
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Namedecyl 2-amino-5-methylbenzoate
SMILESCCCCCCCCCCOC(=O)c1cc(C)ccc1N
InChIInChI=1S/C18H29NO2/c1-3-4-5-6-7-8-9-10-13-21-18(20)16-14-15(2)11-12-17(16)19/h11-12,14H,3-10,13,19H2,1-2H3
InChIKeyUAVSEWRMNNCGMA-UHFFFAOYSA-N
XLogP4.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

hexyl 2-amino-5-chlorobenzoate
CID 63447328
hexyl 2-amino-5-fluorobenzoate
CID 63447240
2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
CID 175410101
dodecyl 2-aminobenzoate
CID 5095316
(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate
CID 65455835
nonyl 4-amino-3-methylbenzoate
CID 63450150
1-(2-amino-5-methylphenyl)nonan-1-one
CID 116581263
hexyl 2-amino-5-(4-aminoanilino)benzoate
CID 142593390
butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
CID 101384340
triacontyl 4-methylbenzoate
CID 151561667
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of decyl 2-amino-5-methylbenzoate?
The IUPAC name of decyl 2-amino-5-methylbenzoate (CID 65455832) is decyl 2-amino-5-methylbenzoate.
What is the SMILES notation for decyl 2-amino-5-methylbenzoate?
The canonical SMILES for decyl 2-amino-5-methylbenzoate is CCCCCCCCCCOC(=O)c1cc(C)ccc1N.
What is the InChIKey of decyl 2-amino-5-methylbenzoate?
The InChIKey is UAVSEWRMNNCGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-3-4-5-6-7-8-9-10-13-21-18(20)16-14-15(2)11-12-17(16)19/h11-12,14H,3-10,13,19H2,1-2H3.
What are the key properties of decyl 2-amino-5-methylbenzoate?
decyl 2-amino-5-methylbenzoate has a molecular weight of 291.43 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-amino-5-methylbenzoate is sourced from PubChem (CID 65455832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).