(1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

C25H25Cl2NO2 — CID 164611414

IUPAC(1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCOc1ccc(CN[C@@H]2CC[C@@H](c3ccc(Cl)c(Cl)c3)c3ccccc32)cc1OC
InChIInChI=1S/C25H25Cl2NO2/c1-29-24-12-7-16(13-25(24)30-2)15-28-23-11-9-18(19-5-3-4-6-20(19)23)17-8-10-21(26)22(27)14-17/h3-8,10,12-14,18,23,28H,9,11,15H2,1-2H3/t18-,23+/m0/s1
InChIKeyPIPMHDBGGBOBSD-FDDCHVKYSA-N
MW442.39 g/mol
LogP6.77
Rot. Bonds6

About (1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

(1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 164611414) has the molecular formula C25H25Cl2NO2 and a molecular weight of 442.39 g/mol. Its IUPAC name is (1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID164611414
Molecular FormulaC25H25Cl2NO2
Molecular Weight442.39 g/mol
Exact Mass441.13
IUPAC Name(1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCOc1ccc(CN[C@@H]2CC[C@@H](c3ccc(Cl)c(Cl)c3)c3ccccc32)cc1OC
InChIInChI=1S/C25H25Cl2NO2/c1-29-24-12-7-16(13-25(24)30-2)15-28-23-11-9-18(19-5-3-4-6-20(19)23)17-8-10-21(26)22(27)14-17/h3-8,10,12-14,18,23,28H,9,11,15H2,1-2H3/t18-,23+/m0/s1
InChIKeyPIPMHDBGGBOBSD-FDDCHVKYSA-N
XLogP6.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 164611414) is (1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine is COc1ccc(CN[C@@H]2CC[C@@H](c3ccc(Cl)c(Cl)c3)c3ccccc32)cc1OC.
What is the InChIKey of (1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is PIPMHDBGGBOBSD-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H25Cl2NO2/c1-29-24-12-7-16(13-25(24)30-2)15-28-23-11-9-18(19-5-3-4-6-20(19)23)17-8-10-21(26)22(27)14-17/h3-8,10,12-14,18,23,28H,9,11,15H2,1-2H3/t18-,23+/m0/s1.
What are the key properties of (1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
(1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 442.39 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 164611414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).