3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane

C17H28N2 — CID 55151237

IUPAC3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane
SMILESCC1CNCC(C)CN(C(C)Cc2ccccc2)C1
InChIInChI=1S/C17H28N2/c1-14-10-18-11-15(2)13-19(12-14)16(3)9-17-7-5-4-6-8-17/h4-8,14-16,18H,9-13H2,1-3H3
InChIKeyLNFXNXHOSAVMAG-UHFFFAOYSA-N
MW260.42 g/mol
LogP2.80
Rot. Bonds3

About 3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane

3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane (PubChem CID 55151237) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane.

Molecular Properties

Compound Name3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane
PubChem CID55151237
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC Name3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane
SMILESCC1CNCC(C)CN(C(C)Cc2ccccc2)C1
InChIInChI=1S/C17H28N2/c1-14-10-18-11-15(2)13-19(12-14)16(3)9-17-7-5-4-6-8-17/h4-8,14-16,18H,9-13H2,1-3H3
InChIKeyLNFXNXHOSAVMAG-UHFFFAOYSA-N
XLogP2.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-phenylpropan-2-yl)piperidine
CID 11321650
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CID 66212440
(3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042255
(6S)-2-benzyl-1,6-dimethylpiperazine
CID 82396482
5-methyl-1-(1-phenylpropan-2-yl)-1,3-diazinane-2,4-dione
CID 79777283
1-[(2R)-1-phenylpropan-2-yl]piperidin-4-ol
CID 129494382
(2S)-2-(3-methylazetidin-1-yl)-3-phenylpropan-1-ol
CID 107863697
4-(1-phenylpropan-2-yl)piperazine-2,6-dione
CID 63788386
5-methyl-1-(1-phenylpropan-2-yl)-2-propan-2-ylpiperazine
CID 64938383
4-[(2R)-1-phenylpropan-2-yl]morpholine
CID 71110957
(3S)-1-[(2S)-1-phenylpropan-2-yl]piperidin-3-ol
CID 129494667
1-(1-phenylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677894

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane?
The IUPAC name of 3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane (CID 55151237) is 3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane.
What is the SMILES notation for 3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane?
The canonical SMILES for 3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane is CC1CNCC(C)CN(C(C)Cc2ccccc2)C1.
What is the InChIKey of 3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane?
The InChIKey is LNFXNXHOSAVMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-14-10-18-11-15(2)13-19(12-14)16(3)9-17-7-5-4-6-8-17/h4-8,14-16,18H,9-13H2,1-3H3.
What are the key properties of 3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane?
3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane has a molecular weight of 260.42 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane is sourced from PubChem (CID 55151237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).