3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol

C21H26IN3O — CID 70124244

IUPAC3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESNCc1ccccc1N1CCN(C2Cc3c(I)cccc3CC2O)CC1
InChIInChI=1S/C21H26IN3O/c22-18-6-3-5-15-12-21(26)20(13-17(15)18)25-10-8-24(9-11-25)19-7-2-1-4-16(19)14-23/h1-7,20-21,26H,8-14,23H2
InChIKeyJCPCTEQAIKFQMV-UHFFFAOYSA-N
MW463.36 g/mol
LogP2.40
Rot. Bonds3

About 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol

3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 70124244) has the molecular formula C21H26IN3O and a molecular weight of 463.36 g/mol. Its IUPAC name is 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID70124244
Molecular FormulaC21H26IN3O
Molecular Weight463.36 g/mol
Exact Mass463.11
IUPAC Name3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESNCc1ccccc1N1CCN(C2Cc3c(I)cccc3CC2O)CC1
InChIInChI=1S/C21H26IN3O/c22-18-6-3-5-15-12-21(26)20(13-17(15)18)25-10-8-24(9-11-25)19-7-2-1-4-16(19)14-23/h1-7,20-21,26H,8-14,23H2
InChIKeyJCPCTEQAIKFQMV-UHFFFAOYSA-N
XLogP2.40
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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
N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide
CID 70121769
3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
CID 142041182
(2S,3S)-8-iodo-3-(4-phenylpiperidin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol
CID 22841922
(2S,3S)-5-amino-3-[4-(2-methylphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 70123323
(2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol
CID 70121804
(2-piperazin-1-ylphenyl)methanamine;hydrochloride
CID 174363608
(2R,3R)-5-amino-3-[4-(3-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 139061206
[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine
CID 43164176
(2S,3S)-5-(18F)fluoro-3-(4-phenylpiperidin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol
CID 170928333
3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 625407
3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine
CID 147011747

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol (CID 70124244) is 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol is NCc1ccccc1N1CCN(C2Cc3c(I)cccc3CC2O)CC1.
What is the InChIKey of 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is JCPCTEQAIKFQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26IN3O/c22-18-6-3-5-15-12-21(26)20(13-17(15)18)25-10-8-24(9-11-25)19-7-2-1-4-16(19)14-23/h1-7,20-21,26H,8-14,23H2.
What are the key properties of 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol?
3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 463.36 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 70124244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).