3-methyl-1-(3-phenylbutyl)-1,5-diazocane

C17H28N2 — CID 62987533

IUPAC3-methyl-1-(3-phenylbutyl)-1,5-diazocane
SMILESCC1CNCCCN(CCC(C)c2ccccc2)C1
InChIInChI=1S/C17H28N2/c1-15-13-18-10-6-11-19(14-15)12-9-16(2)17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14H2,1-2H3
InChIKeyQVPSRAHIDUONLR-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.11
Rot. Bonds4

About 3-methyl-1-(3-phenylbutyl)-1,5-diazocane

3-methyl-1-(3-phenylbutyl)-1,5-diazocane (PubChem CID 62987533) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 3-methyl-1-(3-phenylbutyl)-1,5-diazocane.

Molecular Properties

Compound Name3-methyl-1-(3-phenylbutyl)-1,5-diazocane
PubChem CID62987533
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name3-methyl-1-(3-phenylbutyl)-1,5-diazocane
SMILESCC1CNCCCN(CCC(C)c2ccccc2)C1
InChIInChI=1S/C17H28N2/c1-15-13-18-10-6-11-19(14-15)12-9-16(2)17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14H2,1-2H3
InChIKeyQVPSRAHIDUONLR-UHFFFAOYSA-N
XLogP3.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(3R)-3-phenylbutyl]piperidin-3-amine
CID 129366524
2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79917318
2-methyl-1-(1-phenylethyl)-1,4-diazepane
CID 82242013
6-methyl-1-(2-phenoxyethyl)-1,4-diazepane
CID 55017624
(8aS)-7-[(3S)-3-phenylbutyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 100685883
(8aR)-7-[(3S)-3-phenylbutyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 99840507
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane
CID 66408448
1-(3-phenylbutyl)-3-(1H-pyrazol-4-yl)piperidine
CID 86806813
4-phenyl-1-(3-phenylbutyl)piperidine
CID 54520789
1-benzyl-4-[(3S)-3-phenylbutyl]piperazine
CID 1376475
1-phenyl-4-[(3R)-3-phenylbutyl]piperazine
CID 7047121
(2S)-2-methyl-1-[(2R)-2-phenylpropyl]piperazine
CID 96906178

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-phenylbutyl)-1,5-diazocane?
The IUPAC name of 3-methyl-1-(3-phenylbutyl)-1,5-diazocane (CID 62987533) is 3-methyl-1-(3-phenylbutyl)-1,5-diazocane.
What is the SMILES notation for 3-methyl-1-(3-phenylbutyl)-1,5-diazocane?
The canonical SMILES for 3-methyl-1-(3-phenylbutyl)-1,5-diazocane is CC1CNCCCN(CCC(C)c2ccccc2)C1.
What is the InChIKey of 3-methyl-1-(3-phenylbutyl)-1,5-diazocane?
The InChIKey is QVPSRAHIDUONLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-15-13-18-10-6-11-19(14-15)12-9-16(2)17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14H2,1-2H3.
What are the key properties of 3-methyl-1-(3-phenylbutyl)-1,5-diazocane?
3-methyl-1-(3-phenylbutyl)-1,5-diazocane has a molecular weight of 260.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-phenylbutyl)-1,5-diazocane is sourced from PubChem (CID 62987533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).