ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane

C16H34N2 — CID 167520832

IUPACethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane
SMILESCC.CCCCCN1C[C@H]2CC[C@@H](C1)N2CCC
InChIInChI=1S/C14H28N2.C2H6/c1-3-5-6-10-15-11-13-7-8-14(12-15)16(13)9-4-2;1-2/h13-14H,3-12H2,1-2H3;1-2H3/t13-,14+;
InChIKeySUPYMKSOMXEOHS-KAECKJJSSA-N
MW254.46 g/mol
LogP3.76
Rot. Bonds6

About ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane

ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 167520832) has the molecular formula C16H34N2 and a molecular weight of 254.46 g/mol. Its IUPAC name is ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Nameethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID167520832
Molecular FormulaC16H34N2
Molecular Weight254.46 g/mol
Exact Mass254.27
IUPAC Nameethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane
SMILESCC.CCCCCN1C[C@H]2CC[C@@H](C1)N2CCC
InChIInChI=1S/C14H28N2.C2H6/c1-3-5-6-10-15-11-13-7-8-14(12-15)16(13)9-4-2;1-2/h13-14H,3-12H2,1-2H3;1-2H3/t13-,14+;
InChIKeySUPYMKSOMXEOHS-KAECKJJSSA-N
XLogP3.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-8-methyl-3-pentyl-3,8-diazabicyclo[3.2.1]octane
CID 156795020
3-heptyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 165145974
(1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane
CID 170008963
ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 155750957
8-(3-methylbutyl)-3-propyl-3,8-diazabicyclo[3.2.1]octane
CID 166801027
(1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane
CID 170040117
(1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane
CID 170006831
8-heptyl-8-azabicyclo[3.2.1]octane
CID 138507431
(1S,5R)-8-(2-methylpropyl)-3-propyl-3,8-diazabicyclo[3.2.1]octane
CID 156558140
(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
CID 129411144
8-hexyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 20524111
3,5-dimethyl-1-pentylpiperazine
CID 63862612

Frequently Asked Questions

What is the IUPAC name of ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane (CID 167520832) is ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane is CC.CCCCCN1C[C@H]2CC[C@@H](C1)N2CCC.
What is the InChIKey of ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is SUPYMKSOMXEOHS-KAECKJJSSA-N. The full InChI is InChI=1S/C14H28N2.C2H6/c1-3-5-6-10-15-11-13-7-8-14(12-15)16(13)9-4-2;1-2/h13-14H,3-12H2,1-2H3;1-2H3/t13-,14+;.
What are the key properties of ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane?
ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 254.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 167520832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).