2-amino-1-(4-octylphenyl)propane-1,3-diol

C17H29NO2 — CID 135162597

IUPAC2-amino-1-(4-octylphenyl)propane-1,3-diol
SMILESCCCCCCCCc1ccc(C(O)C(N)CO)cc1
InChIInChI=1S/C17H29NO2/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)17(20)16(18)13-19/h9-12,16-17,19-20H,2-8,13,18H2,1H3
InChIKeyLSCNBGYURXZCCU-UHFFFAOYSA-N
MW279.42 g/mol
LogP2.94
Rot. Bonds10

About 2-amino-1-(4-octylphenyl)propane-1,3-diol

2-amino-1-(4-octylphenyl)propane-1,3-diol (PubChem CID 135162597) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-amino-1-(4-octylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-amino-1-(4-octylphenyl)propane-1,3-diol
PubChem CID135162597
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2-amino-1-(4-octylphenyl)propane-1,3-diol
SMILESCCCCCCCCc1ccc(C(O)C(N)CO)cc1
InChIInChI=1S/C17H29NO2/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)17(20)16(18)13-19/h9-12,16-17,19-20H,2-8,13,18H2,1H3
InChIKeyLSCNBGYURXZCCU-UHFFFAOYSA-N
XLogP2.94
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.94
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
(2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol
CID 11645021
2-(4-heptylphenyl)propane-1,3-diol
CID 14527851
bis(4-tridecylphenyl)methanol
CID 139673626
(2S)-2-amino-3-(4-hexylphenyl)propan-1-ol
CID 66563404
(1S)-1-(4-hexylphenyl)ethanamine
CID 25324494
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
(2S)-2-amino-3-(4-undecylphenyl)propan-1-ol;hydrochloride
CID 66563411
2-amino-1-(4-butylphenyl)-4-(methylamino)butan-1-ol
CID 83921763
2-amino-1-(4-butylphenyl)-3-methylbutan-1-ol
CID 112512257
2-amino-4-(4-octylphenyl)butan-1-ol;hydrochloride
CID 10064205
2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol
CID 142762392

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-octylphenyl)propane-1,3-diol?
The IUPAC name of 2-amino-1-(4-octylphenyl)propane-1,3-diol (CID 135162597) is 2-amino-1-(4-octylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-amino-1-(4-octylphenyl)propane-1,3-diol?
The canonical SMILES for 2-amino-1-(4-octylphenyl)propane-1,3-diol is CCCCCCCCc1ccc(C(O)C(N)CO)cc1.
What is the InChIKey of 2-amino-1-(4-octylphenyl)propane-1,3-diol?
The InChIKey is LSCNBGYURXZCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)17(20)16(18)13-19/h9-12,16-17,19-20H,2-8,13,18H2,1H3.
What are the key properties of 2-amino-1-(4-octylphenyl)propane-1,3-diol?
2-amino-1-(4-octylphenyl)propane-1,3-diol has a molecular weight of 279.42 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-octylphenyl)propane-1,3-diol is sourced from PubChem (CID 135162597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).