2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine

C16H20N2O — CID 83212970

IUPAC2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
SMILESCOc1ccc(Cn2cc3c(c2)C(N)CCC3)cc1
InChIInChI=1S/C16H20N2O/c1-19-14-7-5-12(6-8-14)9-18-10-13-3-2-4-16(17)15(13)11-18/h5-8,10-11,16H,2-4,9,17H2,1H3
InChIKeyJMIWRAWSAUMGIO-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.88
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine

2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83212970) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83212970
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
SMILESCOc1ccc(Cn2cc3c(c2)C(N)CCC3)cc1
InChIInChI=1S/C16H20N2O/c1-19-14-7-5-12(6-8-14)9-18-10-13-3-2-4-16(17)15(13)11-18/h5-8,10-11,16H,2-4,9,17H2,1H3
InChIKeyJMIWRAWSAUMGIO-UHFFFAOYSA-N
XLogP2.88
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83207921
2-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83207749
2-[(3-fluorophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83212678
2-(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetonitrile
CID 83208428
2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83212352
2-[(5-chloro-2-fluorophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 103047441
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213255
2-(2-butoxyethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213099
2-(2-propan-2-yloxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83208015
2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 83210953
2-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83207848
2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83208053

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine (CID 83212970) is 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine is COc1ccc(Cn2cc3c(c2)C(N)CCC3)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is JMIWRAWSAUMGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-19-14-7-5-12(6-8-14)9-18-10-13-3-2-4-16(17)15(13)11-18/h5-8,10-11,16H,2-4,9,17H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 256.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83212970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).