1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine

C19H28IN — CID 115864263

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(I)cc1)C1CCC2CCCCC2C1
InChIInChI=1S/C19H28IN/c1-21-19(12-14-6-10-18(20)11-7-14)17-9-8-15-4-2-3-5-16(15)13-17/h6-7,10-11,15-17,19,21H,2-5,8-9,12-13H2,1H3
InChIKeyRESNWLQBUOCDAB-UHFFFAOYSA-N
MW397.34 g/mol
LogP5.03
Rot. Bonds4

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine (PubChem CID 115864263) has the molecular formula C19H28IN and a molecular weight of 397.34 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine
PubChem CID115864263
Molecular FormulaC19H28IN
Molecular Weight397.34 g/mol
Exact Mass397.13
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(I)cc1)C1CCC2CCCCC2C1
InChIInChI=1S/C19H28IN/c1-21-19(12-14-6-10-18(20)11-7-14)17-9-8-15-4-2-3-5-16(15)13-17/h6-7,10-11,15-17,19,21H,2-5,8-9,12-13H2,1H3
InChIKeyRESNWLQBUOCDAB-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.34
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(furan-3-yl)-N-methylethanamine
CID 105030037
1-(3-bicyclo[3.1.0]hexanyl)-2-(4-ethylphenyl)-N-methylethanamine
CID 115802996
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine
CID 115847876
[2-(4-iodophenyl)-1-(3-methylcyclohexyl)ethyl]hydrazine
CID 105210294
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-cyclopropyl-N-methylmethanamine
CID 104994252
1-cyclobutyl-N-ethyl-2-(4-iodophenyl)ethanamine
CID 65478174
1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)-N-methylethanamine
CID 64739642
1-cycloheptyl-2-(4-fluorophenyl)-N-methylethanamine
CID 55091488
2-(4-bromophenyl)-N-methyl-1-(3-methylcyclohexyl)ethanamine
CID 55186434
1-cyclohexyl-N-methyl-2-(4-propan-2-ylphenyl)ethanamine
CID 63413394
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103029639
1-cyclohexyl-2-(4-methoxyphenyl)-N-methylethanamine
CID 54980091

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine (CID 115864263) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine is CNC(Cc1ccc(I)cc1)C1CCC2CCCCC2C1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine?
The InChIKey is RESNWLQBUOCDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28IN/c1-21-19(12-14-6-10-18(20)11-7-14)17-9-8-15-4-2-3-5-16(15)13-17/h6-7,10-11,15-17,19,21H,2-5,8-9,12-13H2,1H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine has a molecular weight of 397.34 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine is sourced from PubChem (CID 115864263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).