2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol

C24H36N2O3 — CID 134530594

IUPAC2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol
SMILESCc1ccccc1CN(CCCCCCO)CCN(CO)Cc1ccccc1O
InChIInChI=1S/C24H36N2O3/c1-21-10-4-5-11-22(21)18-25(14-8-2-3-9-17-27)15-16-26(20-28)19-23-12-6-7-13-24(23)29/h4-7,10-13,27-29H,2-3,8-9,14-20H2,1H3
InChIKeyWFPBLQIPMVBJHQ-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.51
Rot. Bonds14

About 2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol

2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol (PubChem CID 134530594) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol
PubChem CID134530594
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol
SMILESCc1ccccc1CN(CCCCCCO)CCN(CO)Cc1ccccc1O
InChIInChI=1S/C24H36N2O3/c1-21-10-4-5-11-22(21)18-25(14-8-2-3-9-17-27)15-16-26(20-28)19-23-12-6-7-13-24(23)29/h4-7,10-13,27-29H,2-3,8-9,14-20H2,1H3
InChIKeyWFPBLQIPMVBJHQ-UHFFFAOYSA-N
XLogP3.51
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol with MolForge

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Related Compounds

2-[2-hydroxyethyl-[(2-methylphenyl)methyl]amino]ethanol
CID 44719349
3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 82327795
N,N,N',N'-tetrakis[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 86028064
6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid
CID 145180691
N'-ethyl-N'-[(2-methylphenyl)methyl]pentane-1,5-diamine
CID 54965709
5-[(2-aminophenyl)methyl-ethylamino]pentan-1-ol
CID 62229041
2-[(2-methylphenyl)methyl-prop-2-enylamino]ethanol
CID 111423251
2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol
CID 102274053
2-[[bis(3-methylbutyl)amino]methyl]phenol
CID 107871853
2-[butyl-[(2-hydroxyphenyl)methyl]amino]acetamide
CID 82978056
4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol
CID 102157126
2-[[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 102193195

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol?
The IUPAC name of 2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol (CID 134530594) is 2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol?
The canonical SMILES for 2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol is Cc1ccccc1CN(CCCCCCO)CCN(CO)Cc1ccccc1O.
What is the InChIKey of 2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol?
The InChIKey is WFPBLQIPMVBJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-21-10-4-5-11-22(21)18-25(14-8-2-3-9-17-27)15-16-26(20-28)19-23-12-6-7-13-24(23)29/h4-7,10-13,27-29H,2-3,8-9,14-20H2,1H3.
What are the key properties of 2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol?
2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol has a molecular weight of 400.56 g/mol, XLogP of 3.51, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol is sourced from PubChem (CID 134530594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).