octan-2-yl 3-amino-4-(dimethylamino)benzoate

C17H28N2O2 — CID 63446975

IUPACoctan-2-yl 3-amino-4-(dimethylamino)benzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(N(C)C)c(N)c1
InChIInChI=1S/C17H28N2O2/c1-5-6-7-8-9-13(2)21-17(20)14-10-11-16(19(3)4)15(18)12-14/h10-13H,5-9,18H2,1-4H3
InChIKeyDDBUUFFABLYFNM-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.85
Rot. Bonds8

About octan-2-yl 3-amino-4-(dimethylamino)benzoate

octan-2-yl 3-amino-4-(dimethylamino)benzoate (PubChem CID 63446975) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is octan-2-yl 3-amino-4-(dimethylamino)benzoate.

Molecular Properties

Compound Nameoctan-2-yl 3-amino-4-(dimethylamino)benzoate
PubChem CID63446975
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nameoctan-2-yl 3-amino-4-(dimethylamino)benzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(N(C)C)c(N)c1
InChIInChI=1S/C17H28N2O2/c1-5-6-7-8-9-13(2)21-17(20)14-10-11-16(19(3)4)15(18)12-14/h10-13H,5-9,18H2,1-4H3
InChIKeyDDBUUFFABLYFNM-UHFFFAOYSA-N
XLogP3.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 103999609
[(2R)-octan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 14438423
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435
pentadecan-2-yl 3-methylbenzoate
CID 531573

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 3-amino-4-(dimethylamino)benzoate?
The IUPAC name of octan-2-yl 3-amino-4-(dimethylamino)benzoate (CID 63446975) is octan-2-yl 3-amino-4-(dimethylamino)benzoate.
What is the SMILES notation for octan-2-yl 3-amino-4-(dimethylamino)benzoate?
The canonical SMILES for octan-2-yl 3-amino-4-(dimethylamino)benzoate is CCCCCCC(C)OC(=O)c1ccc(N(C)C)c(N)c1.
What is the InChIKey of octan-2-yl 3-amino-4-(dimethylamino)benzoate?
The InChIKey is DDBUUFFABLYFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-6-7-8-9-13(2)21-17(20)14-10-11-16(19(3)4)15(18)12-14/h10-13H,5-9,18H2,1-4H3.
What are the key properties of octan-2-yl 3-amino-4-(dimethylamino)benzoate?
octan-2-yl 3-amino-4-(dimethylamino)benzoate has a molecular weight of 292.42 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 3-amino-4-(dimethylamino)benzoate is sourced from PubChem (CID 63446975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).