(1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine

C23H21Cl2N — CID 124674089

IUPAC(1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESClc1ccc([C@@H]2CC[C@@H](NCc3ccccc3)c3ccccc32)cc1Cl
InChIInChI=1S/C23H21Cl2N/c24-21-12-10-17(14-22(21)25)18-11-13-23(20-9-5-4-8-19(18)20)26-15-16-6-2-1-3-7-16/h1-10,12,14,18,23,26H,11,13,15H2/t18-,23+/m0/s1
InChIKeyVQSVEYXPHSVWBS-FDDCHVKYSA-N
MW382.33 g/mol
LogP6.75
Rot. Bonds4

About (1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine

(1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 124674089) has the molecular formula C23H21Cl2N and a molecular weight of 382.33 g/mol. Its IUPAC name is (1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID124674089
Molecular FormulaC23H21Cl2N
Molecular Weight382.33 g/mol
Exact Mass381.11
IUPAC Name(1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESClc1ccc([C@@H]2CC[C@@H](NCc3ccccc3)c3ccccc32)cc1Cl
InChIInChI=1S/C23H21Cl2N/c24-21-12-10-17(14-22(21)25)18-11-13-23(20-9-5-4-8-19(18)20)26-15-16-6-2-1-3-7-16/h1-10,12,14,18,23,26H,11,13,15H2/t18-,23+/m0/s1
InChIKeyVQSVEYXPHSVWBS-FDDCHVKYSA-N
XLogP6.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine (CID 124674089) is (1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine is Clc1ccc([C@@H]2CC[C@@H](NCc3ccccc3)c3ccccc32)cc1Cl.
What is the InChIKey of (1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is VQSVEYXPHSVWBS-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H21Cl2N/c24-21-12-10-17(14-22(21)25)18-11-13-23(20-9-5-4-8-19(18)20)26-15-16-6-2-1-3-7-16/h1-10,12,14,18,23,26H,11,13,15H2/t18-,23+/m0/s1.
What are the key properties of (1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
(1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 382.33 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-benzyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 124674089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).