1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one

C20H21Cl2NO — CID 58129644

IUPAC1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CC(C)=O)cc21
InChIInChI=1S/C20H21Cl2NO/c1-12(24)9-13-3-5-16-15(6-8-20(23-2)17(16)10-13)14-4-7-18(21)19(22)11-14/h3-5,7,10-11,15,20,23H,6,8-9H2,1-2H3/t15-,20-/m0/s1
InChIKeyBVVMJRAHAUYAHJ-YWZLYKJASA-N
MW362.30 g/mol
LogP5.31
Rot. Bonds4

About 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one

1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one (PubChem CID 58129644) has the molecular formula C20H21Cl2NO and a molecular weight of 362.30 g/mol. Its IUPAC name is 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one
PubChem CID58129644
Molecular FormulaC20H21Cl2NO
Molecular Weight362.30 g/mol
Exact Mass361.10
IUPAC Name1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CC(C)=O)cc21
InChIInChI=1S/C20H21Cl2NO/c1-12(24)9-13-3-5-16-15(6-8-20(23-2)17(16)10-13)14-4-7-18(21)19(22)11-14/h3-5,7,10-11,15,20,23H,6,8-9H2,1-2H3/t15-,20-/m0/s1
InChIKeyBVVMJRAHAUYAHJ-YWZLYKJASA-N
XLogP5.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.30
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one?
The IUPAC name of 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one (CID 58129644) is 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one.
What is the SMILES notation for 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one?
The canonical SMILES for 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one is CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CC(C)=O)cc21.
What is the InChIKey of 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one?
The InChIKey is BVVMJRAHAUYAHJ-YWZLYKJASA-N. The full InChI is InChI=1S/C20H21Cl2NO/c1-12(24)9-13-3-5-16-15(6-8-20(23-2)17(16)10-13)14-4-7-18(21)19(22)11-14/h3-5,7,10-11,15,20,23H,6,8-9H2,1-2H3/t15-,20-/m0/s1.
What are the key properties of 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one?
1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one has a molecular weight of 362.30 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one is sourced from PubChem (CID 58129644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).