3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine

C20H23Cl2N3 — CID 23504796

IUPAC3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine
SMILESNc1ccc2c(c1)C(CN1CCN(c3ccc(Cl)c(Cl)c3)CC1)CC2
InChIInChI=1S/C20H23Cl2N3/c21-19-6-5-17(12-20(19)22)25-9-7-24(8-10-25)13-15-2-1-14-3-4-16(23)11-18(14)15/h3-6,11-12,15H,1-2,7-10,13,23H2
InChIKeyXFTCODOJRACWLJ-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.43
Rot. Bonds3

About 3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine

3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine (PubChem CID 23504796) has the molecular formula C20H23Cl2N3 and a molecular weight of 376.33 g/mol. Its IUPAC name is 3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine.

Molecular Properties

Compound Name3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine
PubChem CID23504796
Molecular FormulaC20H23Cl2N3
Molecular Weight376.33 g/mol
Exact Mass375.13
IUPAC Name3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine
SMILESNc1ccc2c(c1)C(CN1CCN(c3ccc(Cl)c(Cl)c3)CC1)CC2
InChIInChI=1S/C20H23Cl2N3/c21-19-6-5-17(12-20(19)22)25-9-7-24(8-10-25)13-15-2-1-14-3-4-16(23)11-18(14)15/h3-6,11-12,15H,1-2,7-10,13,23H2
InChIKeyXFTCODOJRACWLJ-UHFFFAOYSA-N
XLogP4.43
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine?
The IUPAC name of 3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine (CID 23504796) is 3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine.
What is the SMILES notation for 3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine?
The canonical SMILES for 3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine is Nc1ccc2c(c1)C(CN1CCN(c3ccc(Cl)c(Cl)c3)CC1)CC2.
What is the InChIKey of 3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine?
The InChIKey is XFTCODOJRACWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3/c21-19-6-5-17(12-20(19)22)25-9-7-24(8-10-25)13-15-2-1-14-3-4-16(23)11-18(14)15/h3-6,11-12,15H,1-2,7-10,13,23H2.
What are the key properties of 3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine?
3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine has a molecular weight of 376.33 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine is sourced from PubChem (CID 23504796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).