(2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol

C18H31NO2 — CID 11645021

IUPAC(2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol
SMILESCCCCCCCCc1ccc(C[C@@H](O)[C@@H](N)CO)cc1
InChIInChI=1S/C18H31NO2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-18(21)17(19)14-20/h9-12,17-18,20-21H,2-8,13-14,19H2,1H3/t17-,18+/m0/s1
InChIKeyWHQSCCXOZWMIQW-ZWKOTPCHSA-N
MW293.45 g/mol
LogP2.81
Rot. Bonds11

About (2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol

(2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol (PubChem CID 11645021) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is (2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol
PubChem CID11645021
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name(2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol
SMILESCCCCCCCCc1ccc(C[C@@H](O)[C@@H](N)CO)cc1
InChIInChI=1S/C18H31NO2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-18(21)17(19)14-20/h9-12,17-18,20-21H,2-8,13-14,19H2,1H3/t17-,18+/m0/s1
InChIKeyWHQSCCXOZWMIQW-ZWKOTPCHSA-N
XLogP2.81
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.81
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

(2S)-2-amino-3-(4-hexylphenyl)propan-1-ol
CID 66563404
(2S)-2-amino-3-(4-undecylphenyl)propan-1-ol;hydrochloride
CID 66563411
2-amino-1-(4-octylphenyl)propane-1,3-diol
CID 135162597
2-amino-2-(4-octylphenyl)ethanol
CID 19881300
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
2-amino-4-(4-octylphenyl)butan-1-ol;hydrochloride
CID 10064205
(4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride
CID 70517027
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
2-(4-heptylphenyl)propane-1,3-diol
CID 14527851
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol?
The IUPAC name of (2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol (CID 11645021) is (2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol?
The canonical SMILES for (2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol is CCCCCCCCc1ccc(C[C@@H](O)[C@@H](N)CO)cc1.
What is the InChIKey of (2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol?
The InChIKey is WHQSCCXOZWMIQW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H31NO2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-18(21)17(19)14-20/h9-12,17-18,20-21H,2-8,13-14,19H2,1H3/t17-,18+/m0/s1.
What are the key properties of (2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol?
(2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol has a molecular weight of 293.45 g/mol, XLogP of 2.81, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol is sourced from PubChem (CID 11645021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).