2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol

C23H31NO3 — CID 45488585

IUPAC2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol
SMILESCOc1ccc(OC)c(-c2ccc(O)c(CNC3CCCCCCC3)c2)c1
InChIInChI=1S/C23H31NO3/c1-26-20-11-13-23(27-2)21(15-20)17-10-12-22(25)18(14-17)16-24-19-8-6-4-3-5-7-9-19/h10-15,19,24-25H,3-9,16H2,1-2H3
InChIKeyYIQFSZTVSRZPAY-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.28
Rot. Bonds6

About 2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol

2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol (PubChem CID 45488585) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol.

Molecular Properties

Compound Name2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol
PubChem CID45488585
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol
SMILESCOc1ccc(OC)c(-c2ccc(O)c(CNC3CCCCCCC3)c2)c1
InChIInChI=1S/C23H31NO3/c1-26-20-11-13-23(27-2)21(15-20)17-10-12-22(25)18(14-17)16-24-19-8-6-4-3-5-7-9-19/h10-15,19,24-25H,3-9,16H2,1-2H3
InChIKeyYIQFSZTVSRZPAY-UHFFFAOYSA-N
XLogP5.28
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine
CID 792687
4-(2,5-dimethoxyphenyl)-2-[(2-methylpropylamino)methyl]phenol
CID 45488727
N-[(2,4-dimethoxyphenyl)methyl]cyclododecanamine;hydrochloride
CID 21435442
2-[(cyclobutylamino)methyl]-5-methoxyphenol
CID 62414161
N-[(2,5-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 167726962
2-[[(1-ethylpiperidin-4-yl)amino]methyl]-4-methoxyphenol
CID 54917281
2-[[(1-ethylpiperidin-3-yl)amino]methyl]-4-methoxyphenol
CID 61171148
4-(2,5-dimethoxyphenyl)-2-[(2-phenylethylamino)methyl]phenol
CID 45488367
4-methoxy-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenol
CID 28717433
2-[(cyclooctylamino)methyl]-4-fluorophenol
CID 103947924
4-methoxy-2-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]phenol
CID 45219852
1-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]phenyl]ethanone
CID 143520117

Frequently Asked Questions

What is the IUPAC name of 2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol?
The IUPAC name of 2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol (CID 45488585) is 2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol.
What is the SMILES notation for 2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol?
The canonical SMILES for 2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol is COc1ccc(OC)c(-c2ccc(O)c(CNC3CCCCCCC3)c2)c1.
What is the InChIKey of 2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol?
The InChIKey is YIQFSZTVSRZPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-26-20-11-13-23(27-2)21(15-20)17-10-12-22(25)18(14-17)16-24-19-8-6-4-3-5-7-9-19/h10-15,19,24-25H,3-9,16H2,1-2H3.
What are the key properties of 2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol?
2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol has a molecular weight of 369.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclooctylamino)methyl]-4-(2,5-dimethoxyphenyl)phenol is sourced from PubChem (CID 45488585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).