(1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine

C36H36N2O — CID 10529765

IUPAC(1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine
SMILESCC1(C)COC([C@@]2(Cc3ccccc3)C=C[C@@H](N(Cc3ccccc3)Cc3ccccc3)c3ccccc32)=N1
InChIInChI=1S/C36H36N2O/c1-35(2)27-39-34(37-35)36(24-28-14-6-3-7-15-28)23-22-33(31-20-12-13-21-32(31)36)38(25-29-16-8-4-9-17-29)26-30-18-10-5-11-19-30/h3-23,33H,24-27H2,1-2H3/t33-,36-/m1/s1
InChIKeyJEVHFADZNBYJHR-YYFXGUOYSA-N
MW512.70 g/mol
LogP7.69
Rot. Bonds8

About (1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine

(1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine (PubChem CID 10529765) has the molecular formula C36H36N2O and a molecular weight of 512.70 g/mol. Its IUPAC name is (1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine.

Molecular Properties

Compound Name(1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine
PubChem CID10529765
Molecular FormulaC36H36N2O
Molecular Weight512.70 g/mol
Exact Mass512.28
IUPAC Name(1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine
SMILESCC1(C)COC([C@@]2(Cc3ccccc3)C=C[C@@H](N(Cc3ccccc3)Cc3ccccc3)c3ccccc32)=N1
InChIInChI=1S/C36H36N2O/c1-35(2)27-39-34(37-35)36(24-28-14-6-3-7-15-28)23-22-33(31-20-12-13-21-32(31)36)38(25-29-16-8-4-9-17-29)26-30-18-10-5-11-19-30/h3-23,33H,24-27H2,1-2H3/t33-,36-/m1/s1
InChIKeyJEVHFADZNBYJHR-YYFXGUOYSA-N
XLogP7.69
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-(3-methylbut-2-enyl)-N,N-bis(prop-2-enyl)-1H-naphthalen-1-amine
CID 15399450
1-[(9R,10R)-10-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-10-methyl-9H-phenanthren-9-yl]ethanone
CID 11823807
4,4-dimethyl-2-(1-phenylcyclopropyl)-5H-1,3-oxazole
CID 86092664
4,4-dimethyl-2-(3-phenylpropyl)-5H-1,3-oxazole
CID 10727505
2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102510429
2-(2-cyclohexylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 15880000
4,4-dimethyl-2-[(1R)-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl]-5H-1,3-oxazole
CID 139090329
4,4-dimethyl-2-[1-(2-phenylpropan-2-yloxymethyl)cyclohexyl]-5H-1,3-oxazole
CID 163919521
2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 134858997
trans-(1R,2S)-2-(dibenzylamino)-1-methylcyclobutan-1-ol
CID 137450440
N,N-dibenzylcyclobutanamine
CID 70822586
[(3aS,4S)-2-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-9-methoxy-3,3a-dihydro-1H-benzo[f]isoindol-4-yl]-phenylmethanol
CID 134998706

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine?
The IUPAC name of (1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine (CID 10529765) is (1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine.
What is the SMILES notation for (1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine?
The canonical SMILES for (1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine is CC1(C)COC([C@@]2(Cc3ccccc3)C=C[C@@H](N(Cc3ccccc3)Cc3ccccc3)c3ccccc32)=N1.
What is the InChIKey of (1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine?
The InChIKey is JEVHFADZNBYJHR-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H36N2O/c1-35(2)27-39-34(37-35)36(24-28-14-6-3-7-15-28)23-22-33(31-20-12-13-21-32(31)36)38(25-29-16-8-4-9-17-29)26-30-18-10-5-11-19-30/h3-23,33H,24-27H2,1-2H3/t33-,36-/m1/s1.
What are the key properties of (1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine?
(1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine has a molecular weight of 512.70 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N,N,4-tribenzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1H-naphthalen-1-amine is sourced from PubChem (CID 10529765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).