3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine

C17H26N2O — CID 79894679

IUPAC3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine
SMILESCCCN(c1cccc(N)c1)C1CCOC2(CCC2)C1
InChIInChI=1S/C17H26N2O/c1-2-10-19(15-6-3-5-14(18)12-15)16-7-11-20-17(13-16)8-4-9-17/h3,5-6,12,16H,2,4,7-11,13,18H2,1H3
InChIKeyXVSIHMHZMYBOHE-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.59
Rot. Bonds4

About 3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine

3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine (PubChem CID 79894679) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine
PubChem CID79894679
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine
SMILESCCCN(c1cccc(N)c1)C1CCOC2(CCC2)C1
InChIInChI=1S/C17H26N2O/c1-2-10-19(15-6-3-5-14(18)12-15)16-7-11-20-17(13-16)8-4-9-17/h3,5-6,12,16H,2,4,7-11,13,18H2,1H3
InChIKeyXVSIHMHZMYBOHE-UHFFFAOYSA-N
XLogP3.59
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine
CID 79898753
3-N-(oxolan-3-yl)-3-N-propylbenzene-1,3-diamine
CID 63559160
3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine
CID 79894066
3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine
CID 64748721
2-[5-oxaspiro[3.5]nonan-8-yl(propyl)amino]ethanol
CID 79919770
3-(3-amino-N-cyclobutylanilino)propan-1-ol
CID 102859259
N'-butyl-N'-(5-oxaspiro[3.5]nonan-8-yl)ethane-1,2-diamine
CID 79920705
N'-(6-oxaspiro[4.5]decan-9-yl)-N'-propylpropane-1,3-diamine
CID 79904792
2,2-dimethyl-N'-(5-oxaspiro[3.5]nonan-8-yl)-N'-propylpropane-1,3-diamine
CID 79898830
2-[6-oxaspiro[4.5]decan-9-yl(propyl)amino]ethanol
CID 79919654
2-[5-oxaspiro[3.5]nonan-8-yl(propyl)amino]acetic acid
CID 79894587
3-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904555

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine (CID 79894679) is 3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine is CCCN(c1cccc(N)c1)C1CCOC2(CCC2)C1.
What is the InChIKey of 3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine?
The InChIKey is XVSIHMHZMYBOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-2-10-19(15-6-3-5-14(18)12-15)16-7-11-20-17(13-16)8-4-9-17/h3,5-6,12,16H,2,4,7-11,13,18H2,1H3.
What are the key properties of 3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine?
3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine has a molecular weight of 274.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 79894679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).