(1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine

C33H46N2 — CID 90670990

IUPAC(1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](Nc1ccc(Cc3ccc(N[C@@H]4C[C@H]5CC[C@]4(C)C5(C)C)cc3)cc1)C2
InChIInChI=1S/C33H46N2/c1-30(2)24-15-17-32(30,5)28(20-24)34-26-11-7-22(8-12-26)19-23-9-13-27(14-10-23)35-29-21-25-16-18-33(29,6)31(25,3)4/h7-14,24-25,28-29,34-35H,15-21H2,1-6H3/t24-,25-,28-,29-,32+,33+/m1/s1
InChIKeyLECHPJWTXQSKKQ-OIRDVLARSA-N
MW470.75 g/mol
LogP8.53
Rot. Bonds6

About (1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine

(1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 90670990) has the molecular formula C33H46N2 and a molecular weight of 470.75 g/mol. Its IUPAC name is (1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine
PubChem CID90670990
Molecular FormulaC33H46N2
Molecular Weight470.75 g/mol
Exact Mass470.37
IUPAC Name(1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](Nc1ccc(Cc3ccc(N[C@@H]4C[C@H]5CC[C@]4(C)C5(C)C)cc3)cc1)C2
InChIInChI=1S/C33H46N2/c1-30(2)24-15-17-32(30,5)28(20-24)34-26-11-7-22(8-12-26)19-23-9-13-27(14-10-23)35-29-21-25-16-18-33(29,6)31(25,3)4/h7-14,24-25,28-29,34-35H,15-21H2,1-6H3/t24-,25-,28-,29-,32+,33+/m1/s1
InChIKeyLECHPJWTXQSKKQ-OIRDVLARSA-N
XLogP8.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze (1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine (CID 90670990) is (1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Nc1ccc(Cc3ccc(N[C@@H]4C[C@H]5CC[C@]4(C)C5(C)C)cc3)cc1)C2.
What is the InChIKey of (1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is LECHPJWTXQSKKQ-OIRDVLARSA-N. The full InChI is InChI=1S/C33H46N2/c1-30(2)24-15-17-32(30,5)28(20-24)34-26-11-7-22(8-12-26)19-23-9-13-27(14-10-23)35-29-21-25-16-18-33(29,6)31(25,3)4/h7-14,24-25,28-29,34-35H,15-21H2,1-6H3/t24-,25-,28-,29-,32+,33+/m1/s1.
What are the key properties of (1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine?
(1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 470.75 g/mol, XLogP of 8.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1,7,7-trimethyl-N-[4-[[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]methyl]phenyl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 90670990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).