3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine

C17H29N3O — CID 80739984

IUPAC3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(NCC(C)N2CCCCC2)c1
InChIInChI=1S/C17H29N3O/c1-13(2)21-17-10-15(18)9-16(11-17)19-12-14(3)20-7-5-4-6-8-20/h9-11,13-14,19H,4-8,12,18H2,1-3H3
InChIKeyXXIKDLOJHLMTFC-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.34
Rot. Bonds6

About 3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine

3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine (PubChem CID 80739984) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine
PubChem CID80739984
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(NCC(C)N2CCCCC2)c1
InChIInChI=1S/C17H29N3O/c1-13(2)21-17-10-15(18)9-16(11-17)19-12-14(3)20-7-5-4-6-8-20/h9-11,13-14,19H,4-8,12,18H2,1-3H3
InChIKeyXXIKDLOJHLMTFC-UHFFFAOYSA-N
XLogP3.34
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.34
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 3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine?
The IUPAC name of 3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine (CID 80739984) is 3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine is CC(C)Oc1cc(N)cc(NCC(C)N2CCCCC2)c1.
What is the InChIKey of 3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine?
The InChIKey is XXIKDLOJHLMTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-13(2)21-17-10-15(18)9-16(11-17)19-12-14(3)20-7-5-4-6-8-20/h9-11,13-14,19H,4-8,12,18H2,1-3H3.
What are the key properties of 3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine?
3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine has a molecular weight of 291.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine is sourced from PubChem (CID 80739984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).