[(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine

C26H36N2O2 — CID 66663221

IUPAC[(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine
SMILESCOc1ccc(CN(Cc2ccc3c(c2)CC[C@H](CN)C3)CC2CCOCC2)cc1
InChIInChI=1S/C26H36N2O2/c1-29-26-8-4-20(5-9-26)17-28(18-21-10-12-30-13-11-21)19-23-3-7-24-14-22(16-27)2-6-25(24)15-23/h3-5,7-9,15,21-22H,2,6,10-14,16-19,27H2,1H3/t22-/m0/s1
InChIKeyYWZGSGZJOFNWAM-QFIPXVFZSA-N
MW408.59 g/mol
LogP4.19
Rot. Bonds8

About [(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine

[(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine (PubChem CID 66663221) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is [(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine
PubChem CID66663221
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name[(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine
SMILESCOc1ccc(CN(Cc2ccc3c(c2)CC[C@H](CN)C3)CC2CCOCC2)cc1
InChIInChI=1S/C26H36N2O2/c1-29-26-8-4-20(5-9-26)17-28(18-21-10-12-30-13-11-21)19-23-3-7-24-14-22(16-27)2-6-25(24)15-23/h3-5,7-9,15,21-22H,2,6,10-14,16-19,27H2,1H3/t22-/m0/s1
InChIKeyYWZGSGZJOFNWAM-QFIPXVFZSA-N
XLogP4.19
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine?
The IUPAC name of [(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine (CID 66663221) is [(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine.
What is the SMILES notation for [(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine?
The canonical SMILES for [(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine is COc1ccc(CN(Cc2ccc3c(c2)CC[C@H](CN)C3)CC2CCOCC2)cc1.
What is the InChIKey of [(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine?
The InChIKey is YWZGSGZJOFNWAM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-29-26-8-4-20(5-9-26)17-28(18-21-10-12-30-13-11-21)19-23-3-7-24-14-22(16-27)2-6-25(24)15-23/h3-5,7-9,15,21-22H,2,6,10-14,16-19,27H2,1H3/t22-/m0/s1.
What are the key properties of [(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine?
[(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine has a molecular weight of 408.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-[[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine is sourced from PubChem (CID 66663221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).