7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol

C16H27NO3 — CID 54202993

IUPAC7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol
SMILESOCCCCCC(O)CN(CCO)Cc1ccccc1
InChIInChI=1S/C16H27NO3/c18-11-6-2-5-9-16(20)14-17(10-12-19)13-15-7-3-1-4-8-15/h1,3-4,7-8,16,18-20H,2,5-6,9-14H2
InChIKeyZOSJNTIGCSTOGL-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.39
Rot. Bonds11

About 7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol

7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol (PubChem CID 54202993) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol.

Molecular Properties

Compound Name7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol
PubChem CID54202993
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol
SMILESOCCCCCC(O)CN(CCO)Cc1ccccc1
InChIInChI=1S/C16H27NO3/c18-11-6-2-5-9-16(20)14-17(10-12-19)13-15-7-3-1-4-8-15/h1,3-4,7-8,16,18-20H,2,5-6,9-14H2
InChIKeyZOSJNTIGCSTOGL-UHFFFAOYSA-N
XLogP1.39
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 3825046
4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol
CID 85268457
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 95358395
4-[benzyl(ethyl)amino]butane-1,3-diol
CID 142177129
2-[benzyl(2-ethylhexyl)amino]ethanol
CID 55192095
1-[benzyl(2-hydroxyethyl)amino]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 111106274
(2S)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840949
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
5-[2-aminoethyl(benzyl)amino]pentan-1-ol
CID 62229179
2-[benzyl(nonyl)amino]ethanol
CID 63469962
(2S)-1-(1-adamantyloxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
CID 41493437
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol
CID 30050572

Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol?
The IUPAC name of 7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol (CID 54202993) is 7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol.
What is the SMILES notation for 7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol?
The canonical SMILES for 7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol is OCCCCCC(O)CN(CCO)Cc1ccccc1.
What is the InChIKey of 7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol?
The InChIKey is ZOSJNTIGCSTOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c18-11-6-2-5-9-16(20)14-17(10-12-19)13-15-7-3-1-4-8-15/h1,3-4,7-8,16,18-20H,2,5-6,9-14H2.
What are the key properties of 7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol?
7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol has a molecular weight of 281.40 g/mol, XLogP of 1.39, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol is sourced from PubChem (CID 54202993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).