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

C19H19Cl2NO — CID 58129634

IUPAC2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CC=O)cc21
InChIInChI=1S/C19H19Cl2NO/c1-22-19-7-5-14(13-3-6-17(20)18(21)11-13)15-4-2-12(8-9-23)10-16(15)19/h2-4,6,9-11,14,19,22H,5,7-8H2,1H3/t14-,19-/m0/s1
InChIKeyACISRDSHXZSXOO-LIRRHRJNSA-N
MW348.27 g/mol
LogP4.92
Rot. Bonds4

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

2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde (PubChem CID 58129634) has the molecular formula C19H19Cl2NO and a molecular weight of 348.27 g/mol. Its IUPAC name is 2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde
PubChem CID58129634
Molecular FormulaC19H19Cl2NO
Molecular Weight348.27 g/mol
Exact Mass347.08
IUPAC Name2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CC=O)cc21
InChIInChI=1S/C19H19Cl2NO/c1-22-19-7-5-14(13-3-6-17(20)18(21)11-13)15-4-2-12(8-9-23)10-16(15)19/h2-4,6,9-11,14,19,22H,5,7-8H2,1H3/t14-,19-/m0/s1
InChIKeyACISRDSHXZSXOO-LIRRHRJNSA-N
XLogP4.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Sertraline
CID 68617
Sertraline Hydrochloride
CID 63009
Sertraline, cis-(-)-
CID 54375
Sertraline, trans-(A+-)-
CID 9882979
Sertraline Hydrochloride, trans-(A+-)-
CID 18600608
4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine
CID 5203
Sertraline(1+)
CID 1616961
(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9798438
(5S,8S)-5-(3,4-dichlorophenyl)-N-methyl-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9928961
4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
CID 13408687
Sertraline hydrochloride, cis-(-)-
CID 13408688
(5S,8S)-8-(3,4-dichlorophenyl)-5-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 44408856

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde?
The IUPAC name of 2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde (CID 58129634) is 2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde?
The canonical SMILES for 2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde is CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CC=O)cc21.
What is the InChIKey of 2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde?
The InChIKey is ACISRDSHXZSXOO-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H19Cl2NO/c1-22-19-7-5-14(13-3-6-17(20)18(21)11-13)15-4-2-12(8-9-23)10-16(15)19/h2-4,6,9-11,14,19,22H,5,7-8H2,1H3/t14-,19-/m0/s1.
What are the key properties of 2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde?
2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde has a molecular weight of 348.27 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde is sourced from PubChem (CID 58129634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).