(2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol

C21H27N3O — CID 70123323

IUPAC(2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCc1ccccc1N1CCN(C2Cc3c(N)cccc3C[C@@H]2O)CC1
InChIInChI=1S/C21H27N3O/c1-15-5-2-3-8-19(15)23-9-11-24(12-10-23)20-14-17-16(13-21(20)25)6-4-7-18(17)22/h2-8,20-21,25H,9-14,22H2,1H3/t20?,21-/m0/s1
InChIKeyZIBIKWQRMUEOPV-LBAQZLPGSA-N
MW337.47 g/mol
LogP2.23
Rot. Bonds2

About (2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol

(2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 70123323) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID70123323
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCc1ccccc1N1CCN(C2Cc3c(N)cccc3C[C@@H]2O)CC1
InChIInChI=1S/C21H27N3O/c1-15-5-2-3-8-19(15)23-9-11-24(12-10-23)20-14-17-16(13-21(20)25)6-4-7-18(17)22/h2-8,20-21,25H,9-14,22H2,1H3/t20?,21-/m0/s1
InChIKeyZIBIKWQRMUEOPV-LBAQZLPGSA-N
XLogP2.23
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
CID 70121675
(2R,3R)-5-amino-3-[4-(3-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 139061206
(2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol
CID 70121804
N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide
CID 70121769
3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
CID 70124244
[1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride
CID 46197448
3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
CID 142041182
(2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 10575440
[1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;dihydrochloride
CID 46197332
[1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride
CID 46197333
1-(2-methylphenyl)-4-(oxetan-3-yl)piperazine
CID 138525322
(2R,3R)-5-amino-3-methoxy-1,2,3,4-tetrahydronaphthalen-2-ol
CID 58734131

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of (2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol (CID 70123323) is (2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for (2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol is Cc1ccccc1N1CCN(C2Cc3c(N)cccc3C[C@@H]2O)CC1.
What is the InChIKey of (2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is ZIBIKWQRMUEOPV-LBAQZLPGSA-N. The full InChI is InChI=1S/C21H27N3O/c1-15-5-2-3-8-19(15)23-9-11-24(12-10-23)20-14-17-16(13-21(20)25)6-4-7-18(17)22/h2-8,20-21,25H,9-14,22H2,1H3/t20?,21-/m0/s1.
What are the key properties of (2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
(2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 337.47 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 70123323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).