2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol

C16H27NO3 — CID 101326315

IUPAC2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol
SMILESCCCCCCCc1ccc(O)c(CNCC(O)O)c1
InChIInChI=1S/C16H27NO3/c1-2-3-4-5-6-7-13-8-9-15(18)14(10-13)11-17-12-16(19)20/h8-10,16-20H,2-7,11-12H2,1H3
InChIKeyFJBYFGGWRIDBGK-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.31
Rot. Bonds10

About 2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol

2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol (PubChem CID 101326315) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol.

Molecular Properties

Compound Name2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol
PubChem CID101326315
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol
SMILESCCCCCCCc1ccc(O)c(CNCC(O)O)c1
InChIInChI=1S/C16H27NO3/c1-2-3-4-5-6-7-13-8-9-15(18)14(10-13)11-17-12-16(19)20/h8-10,16-20H,2-7,11-12H2,1H3
InChIKeyFJBYFGGWRIDBGK-UHFFFAOYSA-N
XLogP2.31
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol
CID 72713336
2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid
CID 67635649
4-nonyl-2-pentylphenol
CID 86162849
2-ethyl-4-heptylphenol
CID 58289223
2-[2,2-dihydroxyethyl-[(2-hydroxy-5-octylphenyl)methyl]amino]ethane-1,1-diol
CID 101326369
2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
CID 101326363
2-[(2-hydroxy-5-methylphenyl)methylamino]ethane-1,1-diol
CID 101326279
4-hexyl-2-propan-2-ylphenol
CID 154277952
2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol
CID 71319393
4-[(dimethylamino)methyl]-2-octylphenol
CID 70503511
2-[bromo(hydroxy)methyl]-4-octylphenol
CID 129073686
2-methyl-4-octadecylphenol
CID 3022311

Frequently Asked Questions

What is the IUPAC name of 2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol?
The IUPAC name of 2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol (CID 101326315) is 2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol.
What is the SMILES notation for 2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol?
The canonical SMILES for 2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol is CCCCCCCc1ccc(O)c(CNCC(O)O)c1.
What is the InChIKey of 2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol?
The InChIKey is FJBYFGGWRIDBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-2-3-4-5-6-7-13-8-9-15(18)14(10-13)11-17-12-16(19)20/h8-10,16-20H,2-7,11-12H2,1H3.
What are the key properties of 2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol?
2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol has a molecular weight of 281.40 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol is sourced from PubChem (CID 101326315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).