ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol

C26H44N2O2 — CID 167677663

IUPACethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol
SMILESCC.CC.CN(Cc1ccccc1O)C(C)(C)C(C)(C)N(C)Cc1ccccc1O
InChIInChI=1S/C22H32N2O2.2C2H6/c1-21(2,23(5)15-17-11-7-9-13-19(17)25)22(3,4)24(6)16-18-12-8-10-14-20(18)26;2*1-2/h7-14,25-26H,15-16H2,1-6H3;2*1-2H3
InChIKeyVBDYIISGDZNFIM-UHFFFAOYSA-N
MW416.65 g/mol
LogP6.27
Rot. Bonds7

About ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol

ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol (PubChem CID 167677663) has the molecular formula C26H44N2O2 and a molecular weight of 416.65 g/mol. Its IUPAC name is ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol.

Molecular Properties

Compound Nameethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol
PubChem CID167677663
Molecular FormulaC26H44N2O2
Molecular Weight416.65 g/mol
Exact Mass416.34
IUPAC Nameethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol
SMILESCC.CC.CN(Cc1ccccc1O)C(C)(C)C(C)(C)N(C)Cc1ccccc1O
InChIInChI=1S/C22H32N2O2.2C2H6/c1-21(2,23(5)15-17-11-7-9-13-19(17)25)22(3,4)24(6)16-18-12-8-10-14-20(18)26;2*1-2/h7-14,25-26H,15-16H2,1-6H3;2*1-2H3
InChIKeyVBDYIISGDZNFIM-UHFFFAOYSA-N
XLogP6.27
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 56.27
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

2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]phenol
CID 115884791
2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 78924660
2-[[[4-[(2-hydroxyphenyl)methyl-methylamino]cyclohexyl]-methylamino]methyl]phenol
CID 118815979
2-amino-N-[(2-hydroxyphenyl)methyl]-N,2-dimethylbutanamide
CID 79804817
2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82981726
2-[[hydroxy(oxido)amino]methyl]phenol
CID 141185826
2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol
CID 115349430
2-[[2,2-difluoroethyl(methyl)amino]methyl]phenol
CID 115624862
2-[[bis(3-methylbutyl)amino]methyl]phenol
CID 107871853
2-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]phenol
CID 106185668
N,N-bis[(2-hydroxyphenyl)methyl]acetamide
CID 88774811
[bis[(2-hydroxyphenyl)methyl]amino]methylphosphonous acid
CID 171527926

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol?
The IUPAC name of ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol (CID 167677663) is ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol.
What is the SMILES notation for ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol?
The canonical SMILES for ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol is CC.CC.CN(Cc1ccccc1O)C(C)(C)C(C)(C)N(C)Cc1ccccc1O.
What is the InChIKey of ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol?
The InChIKey is VBDYIISGDZNFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2.2C2H6/c1-21(2,23(5)15-17-11-7-9-13-19(17)25)22(3,4)24(6)16-18-12-8-10-14-20(18)26;2*1-2/h7-14,25-26H,15-16H2,1-6H3;2*1-2H3.
What are the key properties of ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol?
ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol has a molecular weight of 416.65 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol is sourced from PubChem (CID 167677663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).