5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine

C17H28N2O — CID 80738399

IUPAC5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCC2CCC(CC)CC2)c1
InChIInChI=1S/C17H28N2O/c1-3-13-5-7-14(8-6-13)12-19-16-9-15(18)10-17(11-16)20-4-2/h9-11,13-14,19H,3-8,12,18H2,1-2H3
InChIKeyHFBVDZABSLQLBD-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.30
Rot. Bonds6

About 5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine

5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine (PubChem CID 80738399) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine
PubChem CID80738399
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCC2CCC(CC)CC2)c1
InChIInChI=1S/C17H28N2O/c1-3-13-5-7-14(8-6-13)12-19-16-9-15(18)10-17(11-16)20-4-2/h9-11,13-14,19H,3-8,12,18H2,1-2H3
InChIKeyHFBVDZABSLQLBD-UHFFFAOYSA-N
XLogP4.30
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine?
The IUPAC name of 5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine (CID 80738399) is 5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine?
The canonical SMILES for 5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine is CCOc1cc(N)cc(NCC2CCC(CC)CC2)c1.
What is the InChIKey of 5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine?
The InChIKey is HFBVDZABSLQLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-3-13-5-7-14(8-6-13)12-19-16-9-15(18)10-17(11-16)20-4-2/h9-11,13-14,19H,3-8,12,18H2,1-2H3.
What are the key properties of 5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine?
5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine has a molecular weight of 276.42 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 80738399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).