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

C22H27Cl2N3 — CID 164614167

IUPAC(1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESClc1ccc([C@H]2CC[C@H](NCCN3CCNCC3)c3ccccc32)cc1Cl
InChIInChI=1S/C22H27Cl2N3/c23-20-7-5-16(15-21(20)24)17-6-8-22(19-4-2-1-3-18(17)19)26-11-14-27-12-9-25-10-13-27/h1-5,7,15,17,22,25-26H,6,8-14H2/t17-,22+/m1/s1
InChIKeyXJGOSJUHDFMXDY-VGSWGCGISA-N
MW404.39 g/mol
LogP4.45
Rot. Bonds5

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

(1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 164614167) has the molecular formula C22H27Cl2N3 and a molecular weight of 404.39 g/mol. Its IUPAC name is (1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID164614167
Molecular FormulaC22H27Cl2N3
Molecular Weight404.39 g/mol
Exact Mass403.16
IUPAC Name(1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESClc1ccc([C@H]2CC[C@H](NCCN3CCNCC3)c3ccccc32)cc1Cl
InChIInChI=1S/C22H27Cl2N3/c23-20-7-5-16(15-21(20)24)17-6-8-22(19-4-2-1-3-18(17)19)26-11-14-27-12-9-25-10-13-27/h1-5,7,15,17,22,25-26H,6,8-14H2/t17-,22+/m1/s1
InChIKeyXJGOSJUHDFMXDY-VGSWGCGISA-N
XLogP4.45
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Sertraline
CID 68617
Sertraline Hydrochloride
CID 63009
Desmethylsertraline
CID 114743
Dasotraline
CID 9947999
n-Methyl sertraline
CID 18642483
3-Dechloro Sertraline Hydrochloride
CID 13408710
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
4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 577181
Sertraline(1+)
CID 1616961

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine (CID 164614167) is (1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine is Clc1ccc([C@H]2CC[C@H](NCCN3CCNCC3)c3ccccc32)cc1Cl.
What is the InChIKey of (1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is XJGOSJUHDFMXDY-VGSWGCGISA-N. The full InChI is InChI=1S/C22H27Cl2N3/c23-20-7-5-16(15-21(20)24)17-6-8-22(19-4-2-1-3-18(17)19)26-11-14-27-12-9-25-10-13-27/h1-5,7,15,17,22,25-26H,6,8-14H2/t17-,22+/m1/s1.
What are the key properties of (1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 404.39 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 164614167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).