5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine

C16H27N3O — CID 80739390

IUPAC5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCC2CCN(C(C)C)C2)c1
InChIInChI=1S/C16H27N3O/c1-4-20-16-8-14(17)7-15(9-16)18-10-13-5-6-19(11-13)12(2)3/h7-9,12-13,18H,4-6,10-11,17H2,1-3H3
InChIKeyGBQXTSCDQYPADP-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.81
Rot. Bonds6

About 5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine

5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine (PubChem CID 80739390) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine
PubChem CID80739390
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCC2CCN(C(C)C)C2)c1
InChIInChI=1S/C16H27N3O/c1-4-20-16-8-14(17)7-15(9-16)18-10-13-5-6-19(11-13)12(2)3/h7-9,12-13,18H,4-6,10-11,17H2,1-3H3
InChIKeyGBQXTSCDQYPADP-UHFFFAOYSA-N
XLogP2.81
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine?
The IUPAC name of 5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine (CID 80739390) is 5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine?
The canonical SMILES for 5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine is CCOc1cc(N)cc(NCC2CCN(C(C)C)C2)c1.
What is the InChIKey of 5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine?
The InChIKey is GBQXTSCDQYPADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-20-16-8-14(17)7-15(9-16)18-10-13-5-6-19(11-13)12(2)3/h7-9,12-13,18H,4-6,10-11,17H2,1-3H3.
What are the key properties of 5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine?
5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine has a molecular weight of 277.41 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 80739390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).