(2S)-2-methyl-1-phenyl-1,4-diazocane

C13H20N2 — CID 124706685

IUPAC(2S)-2-methyl-1-phenyl-1,4-diazocane
SMILESC[C@H]1CNCCCCN1c1ccccc1
InChIInChI=1S/C13H20N2/c1-12-11-14-9-5-6-10-15(12)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-/m0/s1
InChIKeySNSNEOQYPHSDBT-LBPRGKRZSA-N
MW204.32 g/mol
LogP2.26
Rot. Bonds1

About (2S)-2-methyl-1-phenyl-1,4-diazocane

(2S)-2-methyl-1-phenyl-1,4-diazocane (PubChem CID 124706685) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (2S)-2-methyl-1-phenyl-1,4-diazocane.

Molecular Properties

Compound Name(2S)-2-methyl-1-phenyl-1,4-diazocane
PubChem CID124706685
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name(2S)-2-methyl-1-phenyl-1,4-diazocane
SMILESC[C@H]1CNCCCCN1c1ccccc1
InChIInChI=1S/C13H20N2/c1-12-11-14-9-5-6-10-15(12)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-/m0/s1
InChIKeySNSNEOQYPHSDBT-LBPRGKRZSA-N
XLogP2.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-phenyl-1,4-diazocane?
The IUPAC name of (2S)-2-methyl-1-phenyl-1,4-diazocane (CID 124706685) is (2S)-2-methyl-1-phenyl-1,4-diazocane.
What is the SMILES notation for (2S)-2-methyl-1-phenyl-1,4-diazocane?
The canonical SMILES for (2S)-2-methyl-1-phenyl-1,4-diazocane is C[C@H]1CNCCCCN1c1ccccc1.
What is the InChIKey of (2S)-2-methyl-1-phenyl-1,4-diazocane?
The InChIKey is SNSNEOQYPHSDBT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2/c1-12-11-14-9-5-6-10-15(12)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-methyl-1-phenyl-1,4-diazocane?
(2S)-2-methyl-1-phenyl-1,4-diazocane has a molecular weight of 204.32 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-phenyl-1,4-diazocane is sourced from PubChem (CID 124706685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).