nonyl 4-amino-3-methylbenzoate

C17H27NO2 — CID 63450150

IUPACnonyl 4-amino-3-methylbenzoate
SMILESCCCCCCCCCOC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C17H27NO2/c1-3-4-5-6-7-8-9-12-20-17(19)15-10-11-16(18)14(2)13-15/h10-11,13H,3-9,12,18H2,1-2H3
InChIKeySCCYQDSOCSFRTO-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.48
Rot. Bonds9

About nonyl 4-amino-3-methylbenzoate

nonyl 4-amino-3-methylbenzoate (PubChem CID 63450150) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is nonyl 4-amino-3-methylbenzoate.

Molecular Properties

Compound Namenonyl 4-amino-3-methylbenzoate
PubChem CID63450150
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namenonyl 4-amino-3-methylbenzoate
SMILESCCCCCCCCCOC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C17H27NO2/c1-3-4-5-6-7-8-9-12-20-17(19)15-10-11-16(18)14(2)13-15/h10-11,13H,3-9,12,18H2,1-2H3
InChIKeySCCYQDSOCSFRTO-UHFFFAOYSA-N
XLogP4.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.48
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 3,4-dimethylbenzoate
CID 91752170
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
pentyl 4-amino-3-iodobenzoate
CID 44829102
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexyl 3-amino-4-methoxybenzoate
CID 61310261
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
decyl 2-amino-5-methylbenzoate
CID 65455832

Frequently Asked Questions

What is the IUPAC name of nonyl 4-amino-3-methylbenzoate?
The IUPAC name of nonyl 4-amino-3-methylbenzoate (CID 63450150) is nonyl 4-amino-3-methylbenzoate.
What is the SMILES notation for nonyl 4-amino-3-methylbenzoate?
The canonical SMILES for nonyl 4-amino-3-methylbenzoate is CCCCCCCCCOC(=O)c1ccc(N)c(C)c1.
What is the InChIKey of nonyl 4-amino-3-methylbenzoate?
The InChIKey is SCCYQDSOCSFRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-4-5-6-7-8-9-12-20-17(19)15-10-11-16(18)14(2)13-15/h10-11,13H,3-9,12,18H2,1-2H3.
What are the key properties of nonyl 4-amino-3-methylbenzoate?
nonyl 4-amino-3-methylbenzoate has a molecular weight of 277.41 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-amino-3-methylbenzoate is sourced from PubChem (CID 63450150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).