1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine

C21H25ClN2 — CID 68593393

IUPAC1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine
SMILESCC1(C)CN([C@H]2C[C@H](c3ccccc3)c3ccc(Cl)cc32)CCN1
InChIInChI=1S/C21H25ClN2/c1-21(2)14-24(11-10-23-21)20-13-18(15-6-4-3-5-7-15)17-9-8-16(22)12-19(17)20/h3-9,12,18,20,23H,10-11,13-14H2,1-2H3/t18-,20+/m1/s1
InChIKeyFBCSWIXKXHSYBN-QUCCMNQESA-N
MW340.90 g/mol
LogP4.60
Rot. Bonds2

About 1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine

1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine (PubChem CID 68593393) has the molecular formula C21H25ClN2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine.

Molecular Properties

Compound Name1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine
PubChem CID68593393
Molecular FormulaC21H25ClN2
Molecular Weight340.90 g/mol
Exact Mass340.17
IUPAC Name1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine
SMILESCC1(C)CN([C@H]2C[C@H](c3ccccc3)c3ccc(Cl)cc32)CCN1
InChIInChI=1S/C21H25ClN2/c1-21(2)14-24(11-10-23-21)20-13-18(15-6-4-3-5-7-15)17-9-8-16(22)12-19(17)20/h3-9,12,18,20,23H,10-11,13-14H2,1-2H3/t18-,20+/m1/s1
InChIKeyFBCSWIXKXHSYBN-QUCCMNQESA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine?
The IUPAC name of 1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine (CID 68593393) is 1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine.
What is the SMILES notation for 1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine?
The canonical SMILES for 1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine is CC1(C)CN([C@H]2C[C@H](c3ccccc3)c3ccc(Cl)cc32)CCN1.
What is the InChIKey of 1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine?
The InChIKey is FBCSWIXKXHSYBN-QUCCMNQESA-N. The full InChI is InChI=1S/C21H25ClN2/c1-21(2)14-24(11-10-23-21)20-13-18(15-6-4-3-5-7-15)17-9-8-16(22)12-19(17)20/h3-9,12,18,20,23H,10-11,13-14H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of 1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine?
1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine has a molecular weight of 340.90 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine is sourced from PubChem (CID 68593393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).