N,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine

C19H23N — CID 87569301

IUPACN,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine
SMILESCN(C)C1CC2=C3C(=CC=CC3C1)C1CC=CCC1=C2
InChIInChI=1S/C19H23N/c1-20(2)16-11-14-7-5-9-18-17-8-4-3-6-13(17)10-15(12-16)19(14)18/h3-5,7,9-10,14,16-17H,6,8,11-12H2,1-2H3
InChIKeyPPAZULDBXLGORK-UHFFFAOYSA-N
MW265.40 g/mol
LogP4.03
Rot. Bonds1

About N,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine

N,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine (PubChem CID 87569301) has the molecular formula C19H23N and a molecular weight of 265.40 g/mol. Its IUPAC name is N,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine.

Molecular Properties

Compound NameN,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine
PubChem CID87569301
Molecular FormulaC19H23N
Molecular Weight265.40 g/mol
Exact Mass265.18
IUPAC NameN,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine
SMILESCN(C)C1CC2=C3C(=CC=CC3C1)C1CC=CCC1=C2
InChIInChI=1S/C19H23N/c1-20(2)16-11-14-7-5-9-18-17-8-4-3-6-13(17)10-15(12-16)19(14)18/h3-5,7,9-10,14,16-17H,6,8,11-12H2,1-2H3
InChIKeyPPAZULDBXLGORK-UHFFFAOYSA-N
XLogP4.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine?
The IUPAC name of N,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine (CID 87569301) is N,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine.
What is the SMILES notation for N,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine?
The canonical SMILES for N,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine is CN(C)C1CC2=C3C(=CC=CC3C1)C1CC=CCC1=C2.
What is the InChIKey of N,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine?
The InChIKey is PPAZULDBXLGORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N/c1-20(2)16-11-14-7-5-9-18-17-8-4-3-6-13(17)10-15(12-16)19(14)18/h3-5,7,9-10,14,16-17H,6,8,11-12H2,1-2H3.
What are the key properties of N,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine?
N,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine has a molecular weight of 265.40 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine is sourced from PubChem (CID 87569301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).