1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine

C15H22N2 — CID 114245694

IUPAC1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine
SMILESCCc1ccc(NC2CC3CCC2C3)cc1N
InChIInChI=1S/C15H22N2/c1-2-11-5-6-13(9-14(11)16)17-15-8-10-3-4-12(15)7-10/h5-6,9-10,12,15,17H,2-4,7-8,16H2,1H3
InChIKeyUHPLPATWHHRHIH-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.43
Rot. Bonds3

About 1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine

1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine (PubChem CID 114245694) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine
PubChem CID114245694
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine
SMILESCCc1ccc(NC2CC3CCC2C3)cc1N
InChIInChI=1S/C15H22N2/c1-2-11-5-6-13(9-14(11)16)17-15-8-10-3-4-12(15)7-10/h5-6,9-10,12,15,17H,2-4,7-8,16H2,1H3
InChIKeyUHPLPATWHHRHIH-UHFFFAOYSA-N
XLogP3.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine?
The IUPAC name of 1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine (CID 114245694) is 1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine is CCc1ccc(NC2CC3CCC2C3)cc1N.
What is the InChIKey of 1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine?
The InChIKey is UHPLPATWHHRHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-2-11-5-6-13(9-14(11)16)17-15-8-10-3-4-12(15)7-10/h5-6,9-10,12,15,17H,2-4,7-8,16H2,1H3.
What are the key properties of 1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine?
1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine has a molecular weight of 230.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine is sourced from PubChem (CID 114245694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).