2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride

C16H28Cl2N2 — CID 23349763

IUPAC2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride
SMILESCN(C)C1CCCCCC1NCc1ccccc1.Cl.Cl
InChIInChI=1S/C16H26N2.2ClH/c1-18(2)16-12-8-4-7-11-15(16)17-13-14-9-5-3-6-10-14;;/h3,5-6,9-10,15-17H,4,7-8,11-13H2,1-2H3;2*1H
InChIKeyKRPZISKNTBTSQG-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.88
Rot. Bonds4

About 2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride

2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride (PubChem CID 23349763) has the molecular formula C16H28Cl2N2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride
PubChem CID23349763
Molecular FormulaC16H28Cl2N2
Molecular Weight319.32 g/mol
Exact Mass318.16
IUPAC Name2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride
SMILESCN(C)C1CCCCCC1NCc1ccccc1.Cl.Cl
InChIInChI=1S/C16H26N2.2ClH/c1-18(2)16-12-8-4-7-11-15(16)17-13-14-9-5-3-6-10-14;;/h3,5-6,9-10,15-17H,4,7-8,11-13H2,1-2H3;2*1H
InChIKeyKRPZISKNTBTSQG-UHFFFAOYSA-N
XLogP3.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride?
The IUPAC name of 2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride (CID 23349763) is 2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride.
What is the SMILES notation for 2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride?
The canonical SMILES for 2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride is CN(C)C1CCCCCC1NCc1ccccc1.Cl.Cl.
What is the InChIKey of 2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride?
The InChIKey is KRPZISKNTBTSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2.2ClH/c1-18(2)16-12-8-4-7-11-15(16)17-13-14-9-5-3-6-10-14;;/h3,5-6,9-10,15-17H,4,7-8,11-13H2,1-2H3;2*1H.
What are the key properties of 2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride?
2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride has a molecular weight of 319.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 23349763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).