3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine

C17H30N2O — CID 80731502

IUPAC3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCCC(CC)CN(CC)c1cc(N)cc(OC(C)C)c1
InChIInChI=1S/C17H30N2O/c1-6-14(7-2)12-19(8-3)16-9-15(18)10-17(11-16)20-13(4)5/h9-11,13-14H,6-8,12,18H2,1-5H3
InChIKeyAIRWMELGPQIWMR-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.32
Rot. Bonds8

About 3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine

3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine (PubChem CID 80731502) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine
PubChem CID80731502
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCCC(CC)CN(CC)c1cc(N)cc(OC(C)C)c1
InChIInChI=1S/C17H30N2O/c1-6-14(7-2)12-19(8-3)16-9-15(18)10-17(11-16)20-13(4)5/h9-11,13-14H,6-8,12,18H2,1-5H3
InChIKeyAIRWMELGPQIWMR-UHFFFAOYSA-N
XLogP4.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
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 3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine?
The IUPAC name of 3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine (CID 80731502) is 3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine?
The canonical SMILES for 3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine is CCC(CC)CN(CC)c1cc(N)cc(OC(C)C)c1.
What is the InChIKey of 3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine?
The InChIKey is AIRWMELGPQIWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-6-14(7-2)12-19(8-3)16-9-15(18)10-17(11-16)20-13(4)5/h9-11,13-14H,6-8,12,18H2,1-5H3.
What are the key properties of 3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine?
3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine has a molecular weight of 278.44 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine is sourced from PubChem (CID 80731502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).