(1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one

C17H15Cl2NO — CID 57271478

IUPAC(1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one
SMILESCN[C@H]1C(=O)C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C17H15Cl2NO/c1-20-17-12-5-3-2-4-11(12)13(9-16(17)21)10-6-7-14(18)15(19)8-10/h2-8,13,17,20H,9H2,1H3/t13-,17+/m0/s1
InChIKeyITCBKAUCGFKSTF-SUMWQHHRSA-N
MW320.22 g/mol
LogP4.36
Rot. Bonds2

About (1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one

(1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 57271478) has the molecular formula C17H15Cl2NO and a molecular weight of 320.22 g/mol. Its IUPAC name is (1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one
PubChem CID57271478
Molecular FormulaC17H15Cl2NO
Molecular Weight320.22 g/mol
Exact Mass319.05
IUPAC Name(1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one
SMILESCN[C@H]1C(=O)C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C17H15Cl2NO/c1-20-17-12-5-3-2-4-11(12)13(9-16(17)21)10-6-7-14(18)15(19)8-10/h2-8,13,17,20H,9H2,1H3/t13-,17+/m0/s1
InChIKeyITCBKAUCGFKSTF-SUMWQHHRSA-N
XLogP4.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of (1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one (CID 57271478) is (1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one is CN[C@H]1C(=O)C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of (1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is ITCBKAUCGFKSTF-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H15Cl2NO/c1-20-17-12-5-3-2-4-11(12)13(9-16(17)21)10-6-7-14(18)15(19)8-10/h2-8,13,17,20H,9H2,1H3/t13-,17+/m0/s1.
What are the key properties of (1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one?
(1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 320.22 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 57271478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).