decyl 3,5-diaminobenzoate

C17H28N2O2 — CID 22501528

IUPACdecyl 3,5-diaminobenzoate
SMILESCCCCCCCCCCOC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C17H28N2O2/c1-2-3-4-5-6-7-8-9-10-21-17(20)14-11-15(18)13-16(19)12-14/h11-13H,2-10,18-19H2,1H3
InChIKeyNNMJUCDYADLNKB-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.15
Rot. Bonds10

About decyl 3,5-diaminobenzoate

decyl 3,5-diaminobenzoate (PubChem CID 22501528) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is decyl 3,5-diaminobenzoate.

Molecular Properties

Compound Namedecyl 3,5-diaminobenzoate
PubChem CID22501528
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Namedecyl 3,5-diaminobenzoate
SMILESCCCCCCCCCCOC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C17H28N2O2/c1-2-3-4-5-6-7-8-9-10-21-17(20)14-11-15(18)13-16(19)12-14/h11-13H,2-10,18-19H2,1H3
InChIKeyNNMJUCDYADLNKB-UHFFFAOYSA-N
XLogP4.15
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.15
H-Bond Donors ≤ 52
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

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
6-methoxyhexyl 3,5-diaminobenzoate
CID 143490079
tetradecyl 3-aminobenzoate
CID 139931873
O-octadecyl 3,5-diaminobenzenecarbothioate
CID 141261307
tetradecyl 4-aminobenzoate
CID 66970570
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68530316

Frequently Asked Questions

What is the IUPAC name of decyl 3,5-diaminobenzoate?
The IUPAC name of decyl 3,5-diaminobenzoate (CID 22501528) is decyl 3,5-diaminobenzoate.
What is the SMILES notation for decyl 3,5-diaminobenzoate?
The canonical SMILES for decyl 3,5-diaminobenzoate is CCCCCCCCCCOC(=O)c1cc(N)cc(N)c1.
What is the InChIKey of decyl 3,5-diaminobenzoate?
The InChIKey is NNMJUCDYADLNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-2-3-4-5-6-7-8-9-10-21-17(20)14-11-15(18)13-16(19)12-14/h11-13H,2-10,18-19H2,1H3.
What are the key properties of decyl 3,5-diaminobenzoate?
decyl 3,5-diaminobenzoate has a molecular weight of 292.42 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3,5-diaminobenzoate is sourced from PubChem (CID 22501528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).