N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride

C13H22ClN — CID 138398306

IUPACN,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride
SMILESCN(C)C1CCC=CC2=C1CCCC2.Cl
InChIInChI=1S/C13H21N.ClH/c1-14(2)13-10-6-4-8-11-7-3-5-9-12(11)13;/h4,8,13H,3,5-7,9-10H2,1-2H3;1H
InChIKeyZUFMJVZMPFYAPX-UHFFFAOYSA-N
MW227.78 g/mol
LogP3.56
Rot. Bonds1

About N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride

N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride (PubChem CID 138398306) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride
PubChem CID138398306
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC NameN,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride
SMILESCN(C)C1CCC=CC2=C1CCCC2.Cl
InChIInChI=1S/C13H21N.ClH/c1-14(2)13-10-6-4-8-11-7-3-5-9-12(11)13;/h4,8,13H,3,5-7,9-10H2,1-2H3;1H
InChIKeyZUFMJVZMPFYAPX-UHFFFAOYSA-N
XLogP3.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride?
The IUPAC name of N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride (CID 138398306) is N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride?
The canonical SMILES for N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride is CN(C)C1CCC=CC2=C1CCCC2.Cl.
What is the InChIKey of N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride?
The InChIKey is ZUFMJVZMPFYAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.ClH/c1-14(2)13-10-6-4-8-11-7-3-5-9-12(11)13;/h4,8,13H,3,5-7,9-10H2,1-2H3;1H.
What are the key properties of N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride?
N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride has a molecular weight of 227.78 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine;hydrochloride is sourced from PubChem (CID 138398306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).