propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate

C16H26N2O2 — CID 70543832

IUPACpropyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate
SMILESCCCOC(=O)c1cc(N)c(C(C)(C)C(C)C)c(N)c1
InChIInChI=1S/C16H26N2O2/c1-6-7-20-15(19)11-8-12(17)14(13(18)9-11)16(4,5)10(2)3/h8-10H,6-7,17-18H2,1-5H3
InChIKeySTWLMTDCXIQHKU-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.35
Rot. Bonds5

About propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate

propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate (PubChem CID 70543832) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate.

Molecular Properties

Compound Namepropyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate
PubChem CID70543832
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Namepropyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate
SMILESCCCOC(=O)c1cc(N)c(C(C)(C)C(C)C)c(N)c1
InChIInChI=1S/C16H26N2O2/c1-6-7-20-15(19)11-8-12(17)14(13(18)9-11)16(4,5)10(2)3/h8-10H,6-7,17-18H2,1-5H3
InChIKeySTWLMTDCXIQHKU-UHFFFAOYSA-N
XLogP3.35
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
propyl 3,5-ditert-butylbenzoate
CID 70182189
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate
CID 20514795
propyl 3-amino-4-fluorobenzoate
CID 60834719
propyl 3,4,5-trihydroxybenzoate
CID 4947
propyl 3,4,5-trifluorobenzoate
CID 63186256
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527
propyl 3-amino-4-propylbenzoate
CID 175274272
propyl 3-amino-5-chloro-4-(dimethylamino)benzoate
CID 56772615
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798

Frequently Asked Questions

What is the IUPAC name of propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate?
The IUPAC name of propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate (CID 70543832) is propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate.
What is the SMILES notation for propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate?
The canonical SMILES for propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate is CCCOC(=O)c1cc(N)c(C(C)(C)C(C)C)c(N)c1.
What is the InChIKey of propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate?
The InChIKey is STWLMTDCXIQHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-6-7-20-15(19)11-8-12(17)14(13(18)9-11)16(4,5)10(2)3/h8-10H,6-7,17-18H2,1-5H3.
What are the key properties of propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate?
propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate has a molecular weight of 278.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate is sourced from PubChem (CID 70543832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).