3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine

C17H26N2OS — CID 79898753

IUPAC3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine
SMILESCCCN(c1cccc(N)c1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C17H26N2OS/c1-2-8-19(15-5-3-4-14(18)11-15)16-6-9-20-17(12-16)7-10-21-13-17/h3-5,11,16H,2,6-10,12-13,18H2,1H3
InChIKeyUSGDMLNUBIWHGD-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.54
Rot. Bonds4

About 3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine

3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine (PubChem CID 79898753) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine
PubChem CID79898753
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine
SMILESCCCN(c1cccc(N)c1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C17H26N2OS/c1-2-8-19(15-5-3-4-14(18)11-15)16-6-9-20-17(12-16)7-10-21-13-17/h3-5,11,16H,2,6-10,12-13,18H2,1H3
InChIKeyUSGDMLNUBIWHGD-UHFFFAOYSA-N
XLogP3.54
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-(5-oxaspiro[3.5]nonan-8-yl)-3-N-propylbenzene-1,3-diamine
CID 79894679
3-N-(oxolan-3-yl)-3-N-propylbenzene-1,3-diamine
CID 63559160
3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine
CID 64748721
3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine
CID 79894066
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 81180805
2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-1-phenylpropan-2-ol
CID 79900359
2-[ethyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]ethanol
CID 79919525
N',2,2-trimethyl-N'-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propane-1,3-diamine
CID 79900624
3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine
CID 79897829
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-1-phenylethanol
CID 79899148
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 79912178
N'-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N'-propylpropane-1,3-diamine
CID 79904584

Frequently Asked Questions

What is the IUPAC name of 3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine (CID 79898753) is 3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine is CCCN(c1cccc(N)c1)C1CCOC2(CCSC2)C1.
What is the InChIKey of 3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine?
The InChIKey is USGDMLNUBIWHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-2-8-19(15-5-3-4-14(18)11-15)16-6-9-20-17(12-16)7-10-21-13-17/h3-5,11,16H,2,6-10,12-13,18H2,1H3.
What are the key properties of 3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine?
3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine has a molecular weight of 306.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 79898753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).