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

C24H23Cl2NO2 — CID 11327811

IUPACbenzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)c1ccccc1
InChIInChI=1S/C17H17Cl2N.C7H6O2/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;8-7(9)6-4-2-1-3-5-6/h2-6,8,10,12,17,20H,7,9H2,1H3;1-5H,(H,8,9)/t12-,17-;/m0./s1
InChIKeySJSXOTJOILWHPK-XHXSRVRCSA-N
MW428.36 g/mol
LogP6.56
Rot. Bonds3

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

benzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 11327811) has the molecular formula C24H23Cl2NO2 and a molecular weight of 428.36 g/mol. Its IUPAC name is benzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Namebenzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID11327811
Molecular FormulaC24H23Cl2NO2
Molecular Weight428.36 g/mol
Exact Mass427.11
IUPAC Namebenzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)c1ccccc1
InChIInChI=1S/C17H17Cl2N.C7H6O2/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;8-7(9)6-4-2-1-3-5-6/h2-6,8,10,12,17,20H,7,9H2,1H3;1-5H,(H,8,9)/t12-,17-;/m0./s1
InChIKeySJSXOTJOILWHPK-XHXSRVRCSA-N
XLogP6.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of benzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 11327811) is benzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for benzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for benzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is SJSXOTJOILWHPK-XHXSRVRCSA-N. The full InChI is InChI=1S/C17H17Cl2N.C7H6O2/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;8-7(9)6-4-2-1-3-5-6/h2-6,8,10,12,17,20H,7,9H2,1H3;1-5H,(H,8,9)/t12-,17-;/m0./s1.
What are the key properties of benzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
benzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 428.36 g/mol, XLogP of 6.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 11327811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).