(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid

C24H25Cl2NO3S — CID 10073777

IUPAC(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H17Cl2N.C7H8O3S/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8,10,12,17,20H,7,9H2,1H3;2-5H,1H3,(H,8,9,10)/t12-,17-;/m0./s1
InChIKeyOCRKCAVVBSBTRF-XHXSRVRCSA-N
MW478.44 g/mol
LogP6.42
Rot. Bonds3

About (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid

(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid (PubChem CID 10073777) has the molecular formula C24H25Cl2NO3S and a molecular weight of 478.44 g/mol. Its IUPAC name is (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid
PubChem CID10073777
Molecular FormulaC24H25Cl2NO3S
Molecular Weight478.44 g/mol
Exact Mass477.09
IUPAC Name(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H17Cl2N.C7H8O3S/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8,10,12,17,20H,7,9H2,1H3;2-5H,1H3,(H,8,9,10)/t12-,17-;/m0./s1
InChIKeyOCRKCAVVBSBTRF-XHXSRVRCSA-N
XLogP6.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 13408686
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride
CID 69478008
(8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride
CID 87963751
(2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 86758829
N-[4-(3-chloro-4-methylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 77395507
[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]hydrazine
CID 67940115
(1R,4R)-4-(3-chlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;(1S,4S)-4-(3-chlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 76969208
(1S,4S)-4-(3,4-dichlorophenyl)-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 101168921
(1S,4R)-4-(4-chlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 13408706
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 58129674
5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol
CID 142014615
N-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
CID 44609533

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid?
The IUPAC name of (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid (CID 10073777) is (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid is CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid?
The InChIKey is OCRKCAVVBSBTRF-XHXSRVRCSA-N. The full InChI is InChI=1S/C17H17Cl2N.C7H8O3S/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8,10,12,17,20H,7,9H2,1H3;2-5H,1H3,(H,8,9,10)/t12-,17-;/m0./s1.
What are the key properties of (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid?
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid has a molecular weight of 478.44 g/mol, XLogP of 6.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 10073777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).