2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol

C21H27NO2 — CID 92878225

IUPAC2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol
SMILESCOc1cccc(CN2CCCCC[C@H]2c2cccc(C)c2)c1O
InChIInChI=1S/C21H27NO2/c1-16-8-6-9-17(14-16)19-11-4-3-5-13-22(19)15-18-10-7-12-20(24-2)21(18)23/h6-10,12,14,19,23H,3-5,11,13,15H2,1-2H3/t19-/m0/s1
InChIKeyCGFIFZMKNIUEJG-IBGZPJMESA-N
MW325.45 g/mol
LogP4.83
Rot. Bonds4

About 2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol

2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol (PubChem CID 92878225) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol
PubChem CID92878225
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol
SMILESCOc1cccc(CN2CCCCC[C@H]2c2cccc(C)c2)c1O
InChIInChI=1S/C21H27NO2/c1-16-8-6-9-17(14-16)19-11-4-3-5-13-22(19)15-18-10-7-12-20(24-2)21(18)23/h6-10,12,14,19,23H,3-5,11,13,15H2,1-2H3/t19-/m0/s1
InChIKeyCGFIFZMKNIUEJG-IBGZPJMESA-N
XLogP4.83
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol
CID 92878226
1-[(2,3-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)pyrrolidine
CID 20895888
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878125
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878124
(2R)-N-(2-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076725
2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol
CID 92878171
2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 46036949
1-[(4-chlorophenyl)methyl]-2-(3-methylphenyl)pyrrolidine
CID 20895828
(2,6-dimethoxyphenyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 50747261
3-[(2R)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872916
2-[2-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77097604
2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 42845586

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol (CID 92878225) is 2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol is COc1cccc(CN2CCCCC[C@H]2c2cccc(C)c2)c1O.
What is the InChIKey of 2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol?
The InChIKey is CGFIFZMKNIUEJG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27NO2/c1-16-8-6-9-17(14-16)19-11-4-3-5-13-22(19)15-18-10-7-12-20(24-2)21(18)23/h6-10,12,14,19,23H,3-5,11,13,15H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol?
2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol has a molecular weight of 325.45 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol is sourced from PubChem (CID 92878225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).