3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene

C45H66N2O2 — CID 158771702

IUPAC3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene
SMILESCc1cc2c(cc1N)C(C)(C)CCC2(C)C.Cc1cc2c(cc1[N+](=O)[O-])C(C)(C)CCC2(C)C.Cc1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C15H21NO2.C15H23N.C15H22/c1-10-8-11-12(9-13(10)16(17)18)15(4,5)7-6-14(11,2)3;1-10-8-11-12(9-13(10)16)15(4,5)7-6-14(11,2)3;1-11-6-7-12-13(10-11)15(4,5)9-8-14(12,2)3/h8-9H,6-7H2,1-5H3;8-9H,6-7,16H2,1-5H3;6-7,10H,8-9H2,1-5H3
InChIKeyIPYHYAFWAZIXIM-UHFFFAOYSA-N
MW667.04 g/mol
LogP12.52
Rot. Bonds1

About 3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene

3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene (PubChem CID 158771702) has the molecular formula C45H66N2O2 and a molecular weight of 667.04 g/mol. Its IUPAC name is 3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene.

Molecular Properties

Compound Name3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene
PubChem CID158771702
Molecular FormulaC45H66N2O2
Molecular Weight667.04 g/mol
Exact Mass666.51
IUPAC Name3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene
SMILESCc1cc2c(cc1N)C(C)(C)CCC2(C)C.Cc1cc2c(cc1[N+](=O)[O-])C(C)(C)CCC2(C)C.Cc1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C15H21NO2.C15H23N.C15H22/c1-10-8-11-12(9-13(10)16(17)18)15(4,5)7-6-14(11,2)3;1-10-8-11-12(9-13(10)16)15(4,5)7-6-14(11,2)3;1-11-6-7-12-13(10-11)15(4,5)9-8-14(12,2)3/h8-9H,6-7H2,1-5H3;8-9H,6-7,16H2,1-5H3;6-7,10H,8-9H2,1-5H3
InChIKeyIPYHYAFWAZIXIM-UHFFFAOYSA-N
XLogP12.52
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.04
LogP ≤ 512.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene?
The IUPAC name of 3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene (CID 158771702) is 3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene.
What is the SMILES notation for 3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene?
The canonical SMILES for 3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene is Cc1cc2c(cc1N)C(C)(C)CCC2(C)C.Cc1cc2c(cc1[N+](=O)[O-])C(C)(C)CCC2(C)C.Cc1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene?
The InChIKey is IPYHYAFWAZIXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C15H23N.C15H22/c1-10-8-11-12(9-13(10)16(17)18)15(4,5)7-6-14(11,2)3;1-10-8-11-12(9-13(10)16)15(4,5)7-6-14(11,2)3;1-11-6-7-12-13(10-11)15(4,5)9-8-14(12,2)3/h8-9H,6-7H2,1-5H3;8-9H,6-7,16H2,1-5H3;6-7,10H,8-9H2,1-5H3.
What are the key properties of 3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene?
3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene has a molecular weight of 667.04 g/mol, XLogP of 12.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene is sourced from PubChem (CID 158771702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).