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

C13H21N — CID 28870

IUPACN,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine
SMILESCN(C)C1CCC=CC2=C1CCCC2
InChIInChI=1S/C13H21N/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
InChIKeyVBBFXSCMLQAQEY-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.14
Rot. Bonds1

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

N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine (PubChem CID 28870) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine.

Molecular Properties

Compound NameN,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine
PubChem CID28870
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC NameN,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine
SMILESCN(C)C1CCC=CC2=C1CCCC2
InChIInChI=1S/C13H21N/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
InChIKeyVBBFXSCMLQAQEY-UHFFFAOYSA-N
XLogP3.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.14
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?
The IUPAC name of N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine (CID 28870) is N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine.
What is the SMILES notation for N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine?
The canonical SMILES for N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine is CN(C)C1CCC=CC2=C1CCCC2.
What is the InChIKey of N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine?
The InChIKey is VBBFXSCMLQAQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/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.
What are the key properties of N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine?
N,N-dimethyl-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-amine has a molecular weight of 191.32 g/mol, XLogP of 3.14, 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 is sourced from PubChem (CID 28870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).