(4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane

C33H34Cl4N2O3 — CID 159469211

IUPAC(4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane
SMILESC.N[C@@H]1CCC(O)(c2ccc(Cl)c(Cl)c2)c2ccccc21.N[C@@H]1CCC(OO)(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C16H15Cl2NO2.C16H15Cl2NO.CH4/c17-13-6-5-10(9-14(13)18)16(21-20)8-7-15(19)11-3-1-2-4-12(11)16;17-13-6-5-10(9-14(13)18)16(20)8-7-15(19)11-3-1-2-4-12(11)16;/h1-6,9,15,20H,7-8,19H2;1-6,9,15,20H,7-8,19H2;1H4/t2*15-,16?;/m11./s1
InChIKeyLVOWBPMGDPNLRJ-UOSQALTRSA-N
MW648.46 g/mol
LogP9.18
Rot. Bonds3

About (4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane

(4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane (PubChem CID 159469211) has the molecular formula C33H34Cl4N2O3 and a molecular weight of 648.46 g/mol. Its IUPAC name is (4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane.

Molecular Properties

Compound Name(4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane
PubChem CID159469211
Molecular FormulaC33H34Cl4N2O3
Molecular Weight648.46 g/mol
Exact Mass646.13
IUPAC Name(4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane
SMILESC.N[C@@H]1CCC(O)(c2ccc(Cl)c(Cl)c2)c2ccccc21.N[C@@H]1CCC(OO)(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C16H15Cl2NO2.C16H15Cl2NO.CH4/c17-13-6-5-10(9-14(13)18)16(21-20)8-7-15(19)11-3-1-2-4-12(11)16;17-13-6-5-10(9-14(13)18)16(20)8-7-15(19)11-3-1-2-4-12(11)16;/h1-6,9,15,20H,7-8,19H2;1-6,9,15,20H,7-8,19H2;1H4/t2*15-,16?;/m11./s1
InChIKeyLVOWBPMGDPNLRJ-UOSQALTRSA-N
XLogP9.18
TPSA101.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.46
LogP ≤ 59.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dichlorophenyl)-2,3-dihydro-1H-naphthalene-1,4-diamine;ethane
CID 143284992
(1R)-4-(3,4-dichlorophenyl)-4-methyl-2,3-dihydro-1H-naphthalen-1-amine
CID 134340247
3-amino-1-(4-methoxyphenyl)-2,3-dihydroinden-1-ol
CID 107089666
3-amino-1-(3-fluoro-4-methylphenyl)-2,3-dihydroinden-1-ol
CID 107128224
2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane
CID 159871418
(1R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 58591995
1-(3,4-dichlorophenyl)-2-methylcyclobutan-1-ol
CID 130555024
4-(3,4-dichlorophenyl)-4-fluorocyclohexan-1-amine
CID 112562268
(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 46781183
3-amino-1-(2-methoxy-5-methylphenyl)-2,3-dihydroinden-1-ol
CID 107089821
3-amino-2,3-dihydroindene-1,1-diol
CID 70048051
1-(3,4-dichlorophenyl)-3-methoxycyclobutan-1-ol
CID 106823902

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane?
The IUPAC name of (4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane (CID 159469211) is (4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane.
What is the SMILES notation for (4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane?
The canonical SMILES for (4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane is C.N[C@@H]1CCC(O)(c2ccc(Cl)c(Cl)c2)c2ccccc21.N[C@@H]1CCC(OO)(c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of (4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane?
The InChIKey is LVOWBPMGDPNLRJ-UOSQALTRSA-N. The full InChI is InChI=1S/C16H15Cl2NO2.C16H15Cl2NO.CH4/c17-13-6-5-10(9-14(13)18)16(21-20)8-7-15(19)11-3-1-2-4-12(11)16;17-13-6-5-10(9-14(13)18)16(20)8-7-15(19)11-3-1-2-4-12(11)16;/h1-6,9,15,20H,7-8,19H2;1-6,9,15,20H,7-8,19H2;1H4/t2*15-,16?;/m11./s1.
What are the key properties of (4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane?
(4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane has a molecular weight of 648.46 g/mol, XLogP of 9.18, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-1-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ol;(1R)-4-(3,4-dichlorophenyl)-4-hydroperoxy-2,3-dihydro-1H-naphthalen-1-amine;methane is sourced from PubChem (CID 159469211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).