5-amino-5-(4-octylphenyl)pentane-1,3-diol

C19H33NO2 — CID 70232291

IUPAC5-amino-5-(4-octylphenyl)pentane-1,3-diol
SMILESCCCCCCCCc1ccc(C(N)CC(O)CCO)cc1
InChIInChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19(20)15-18(22)13-14-21/h9-12,18-19,21-22H,2-8,13-15,20H2,1H3
InChIKeyVWIKBJCGIRALPZ-UHFFFAOYSA-N
MW307.48 g/mol
LogP3.72
Rot. Bonds12

About 5-amino-5-(4-octylphenyl)pentane-1,3-diol

5-amino-5-(4-octylphenyl)pentane-1,3-diol (PubChem CID 70232291) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 5-amino-5-(4-octylphenyl)pentane-1,3-diol.

Molecular Properties

Compound Name5-amino-5-(4-octylphenyl)pentane-1,3-diol
PubChem CID70232291
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name5-amino-5-(4-octylphenyl)pentane-1,3-diol
SMILESCCCCCCCCc1ccc(C(N)CC(O)CCO)cc1
InChIInChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19(20)15-18(22)13-14-21/h9-12,18-19,21-22H,2-8,13-15,20H2,1H3
InChIKeyVWIKBJCGIRALPZ-UHFFFAOYSA-N
XLogP3.72
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(4-octylphenyl)ethanol
CID 19881300
(1R)-1-(4-pentylphenyl)ethane-1,2-diamine
CID 66517020
2-amino-1-(4-octylphenyl)propane-1,3-diol
CID 135162597
bis(4-tridecylphenyl)methanol
CID 139673626
(1S)-1-(4-hexylphenyl)ethanamine
CID 25324494
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
2-(4-heptylphenyl)propane-1,3-diol
CID 14527851
4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one
CID 58507002
2-amino-4-(4-octylphenyl)butan-1-ol;hydrochloride
CID 10064205
3-amino-4-(4-octylanilino)butan-1-ol
CID 45256386
(2S)-2-amino-3-(4-hexylphenyl)propan-1-ol
CID 66563404
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(4-octylphenyl)pentane-1,3-diol?
The IUPAC name of 5-amino-5-(4-octylphenyl)pentane-1,3-diol (CID 70232291) is 5-amino-5-(4-octylphenyl)pentane-1,3-diol.
What is the SMILES notation for 5-amino-5-(4-octylphenyl)pentane-1,3-diol?
The canonical SMILES for 5-amino-5-(4-octylphenyl)pentane-1,3-diol is CCCCCCCCc1ccc(C(N)CC(O)CCO)cc1.
What is the InChIKey of 5-amino-5-(4-octylphenyl)pentane-1,3-diol?
The InChIKey is VWIKBJCGIRALPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19(20)15-18(22)13-14-21/h9-12,18-19,21-22H,2-8,13-15,20H2,1H3.
What are the key properties of 5-amino-5-(4-octylphenyl)pentane-1,3-diol?
5-amino-5-(4-octylphenyl)pentane-1,3-diol has a molecular weight of 307.48 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(4-octylphenyl)pentane-1,3-diol is sourced from PubChem (CID 70232291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).