3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine

C16H24N2O2 — CID 79894066

IUPAC3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine
SMILESCN(c1cccc(N)c1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H24N2O2/c1-18(14-4-2-3-13(17)11-14)15-5-8-20-16(12-15)6-9-19-10-7-16/h2-4,11,15H,5-10,12,17H2,1H3
InChIKeyBSCLRUANCYSBKV-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.43
Rot. Bonds2

About 3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine

3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine (PubChem CID 79894066) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine
PubChem CID79894066
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine
SMILESCN(c1cccc(N)c1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H24N2O2/c1-18(14-4-2-3-13(17)11-14)15-5-8-20-16(12-15)6-9-19-10-7-16/h2-4,11,15H,5-10,12,17H2,1H3
InChIKeyBSCLRUANCYSBKV-UHFFFAOYSA-N
XLogP2.43
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.43
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-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide
CID 79902462
3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine
CID 107135022
3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine
CID 79898753
N-[(4-aminophenyl)methyl]-N-methyl-2,6-dioxaspiro[4.5]decan-9-amine
CID 79894065
3-N-cycloheptyl-3-N-methylbenzene-1,3-diamine
CID 43613770
3-N-(1-ethylpiperidin-4-yl)-3-N-methylbenzene-1,3-diamine
CID 55004205
3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine
CID 82741229
N-methyl-N-(quinolin-5-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70780716
N-methyl-N-(quinoxalin-6-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70725853
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
CID 79906293
3-N-(oxolan-3-yl)-3-N-propylbenzene-1,3-diamine
CID 63559160

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine (CID 79894066) is 3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine is CN(c1cccc(N)c1)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine?
The InChIKey is BSCLRUANCYSBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-18(14-4-2-3-13(17)11-14)15-5-8-20-16(12-15)6-9-19-10-7-16/h2-4,11,15H,5-10,12,17H2,1H3.
What are the key properties of 3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine?
3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine has a molecular weight of 276.38 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 79894066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).