3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate

C17H28N3O2- — CID 19862807

IUPAC3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate
SMILESCCCCN(CCCC)CCc1c(C(=O)[O-])ccc(N)c1N
InChIInChI=1S/C17H29N3O2/c1-3-5-10-20(11-6-4-2)12-9-13-14(17(21)22)7-8-15(18)16(13)19/h7-8H,3-6,9-12,18-19H2,1-2H3,(H,21,22)/p-1
InChIKeyMXTGCBDKXZUIFG-UHFFFAOYSA-M
MW306.43 g/mol
LogP1.66
Rot. Bonds10

About 3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate

3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate (PubChem CID 19862807) has the molecular formula C17H28N3O2- and a molecular weight of 306.43 g/mol. Its IUPAC name is 3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate.

Molecular Properties

Compound Name3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate
PubChem CID19862807
Molecular FormulaC17H28N3O2-
Molecular Weight306.43 g/mol
Exact Mass306.22
IUPAC Name3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate
SMILESCCCCN(CCCC)CCc1c(C(=O)[O-])ccc(N)c1N
InChIInChI=1S/C17H29N3O2/c1-3-5-10-20(11-6-4-2)12-9-13-14(17(21)22)7-8-15(18)16(13)19/h7-8H,3-6,9-12,18-19H2,1-2H3,(H,21,22)/p-1
InChIKeyMXTGCBDKXZUIFG-UHFFFAOYSA-M
XLogP1.66
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid
CID 70363525
3,4-dibutylbenzene-1,2-diamine
CID 18764845
bis(2-aminobenzoate);dibutyltin(2+)
CID 22925318
4-(dibutylamino)butanamide
CID 57071614
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
4-fluoro-3-pentylbenzene-1,2-diamine
CID 66930645
N,N-dibutylbutan-1-amine;propanoic acid
CID 173098736
1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride
CID 156583221
2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate
CID 18177546
N-(4-aminophenyl)-3-(dibutylamino)propanamide
CID 28982366
disodium;4-dodecylphthalate
CID 158613546
disodium;4-octylphthalate
CID 101286981

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate?
The IUPAC name of 3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate (CID 19862807) is 3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate.
What is the SMILES notation for 3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate?
The canonical SMILES for 3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate is CCCCN(CCCC)CCc1c(C(=O)[O-])ccc(N)c1N.
What is the InChIKey of 3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate?
The InChIKey is MXTGCBDKXZUIFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H29N3O2/c1-3-5-10-20(11-6-4-2)12-9-13-14(17(21)22)7-8-15(18)16(13)19/h7-8H,3-6,9-12,18-19H2,1-2H3,(H,21,22)/p-1.
What are the key properties of 3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate?
3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate has a molecular weight of 306.43 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate is sourced from PubChem (CID 19862807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).