(2S)-2-benzyl-1,4-diazocane

C13H20N2 — CID 101486734

IUPAC(2S)-2-benzyl-1,4-diazocane
SMILESc1ccc(C[C@H]2CNCCCCN2)cc1
InChIInChI=1S/C13H20N2/c1-2-6-12(7-3-1)10-13-11-14-8-4-5-9-15-13/h1-3,6-7,13-15H,4-5,8-11H2/t13-/m0/s1
InChIKeyAABZFZGYFNDFAV-ZDUSSCGKSA-N
MW204.32 g/mol
LogP1.57
Rot. Bonds2

About (2S)-2-benzyl-1,4-diazocane

(2S)-2-benzyl-1,4-diazocane (PubChem CID 101486734) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (2S)-2-benzyl-1,4-diazocane.

Molecular Properties

Compound Name(2S)-2-benzyl-1,4-diazocane
PubChem CID101486734
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name(2S)-2-benzyl-1,4-diazocane
SMILESc1ccc(C[C@H]2CNCCCCN2)cc1
InChIInChI=1S/C13H20N2/c1-2-6-12(7-3-1)10-13-11-14-8-4-5-9-15-13/h1-3,6-7,13-15H,4-5,8-11H2/t13-/m0/s1
InChIKeyAABZFZGYFNDFAV-ZDUSSCGKSA-N
XLogP1.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese
CID 59891255
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CID 15386758
4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline
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(2R,4R)-2,4-dibenzylpiperidine
CID 101092769
(2S)-2-[(4-bromophenyl)methyl]piperazine
CID 69489620
N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine
CID 46191915
(2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 174210894
2-(2-phenylethyl)piperazine;dihydrochloride
CID 67602755
3-benzyl-1,4-thiazepane 1-oxide
CID 66217548
(2S)-2-benzylazetidine;molecular hydrogen
CID 145023089
3-[[(2S)-piperazin-2-yl]methyl]benzoic acid
CID 46839480
2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 91582877

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-1,4-diazocane?
The IUPAC name of (2S)-2-benzyl-1,4-diazocane (CID 101486734) is (2S)-2-benzyl-1,4-diazocane.
What is the SMILES notation for (2S)-2-benzyl-1,4-diazocane?
The canonical SMILES for (2S)-2-benzyl-1,4-diazocane is c1ccc(C[C@H]2CNCCCCN2)cc1.
What is the InChIKey of (2S)-2-benzyl-1,4-diazocane?
The InChIKey is AABZFZGYFNDFAV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20N2/c1-2-6-12(7-3-1)10-13-11-14-8-4-5-9-15-13/h1-3,6-7,13-15H,4-5,8-11H2/t13-/m0/s1.
What are the key properties of (2S)-2-benzyl-1,4-diazocane?
(2S)-2-benzyl-1,4-diazocane has a molecular weight of 204.32 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-1,4-diazocane is sourced from PubChem (CID 101486734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).