2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane

C23H38ClNO2 — CID 143349436

IUPAC2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane
SMILESC/C=C\C(=C/C)CCCCc1ccc(CCC(N)(CO)CO)c(Cl)c1.CC
InChIInChI=1S/C21H32ClNO2.C2H6/c1-3-7-17(4-2)8-5-6-9-18-10-11-19(20(22)14-18)12-13-21(23,15-24)16-25;1-2/h3-4,7,10-11,14,24-25H,5-6,8-9,12-13,15-16,23H2,1-2H3;1-2H3/b7-3-,17-4+;
InChIKeyUTDTYOPYOSIUPZ-WCDPQKOKSA-N
MW396.02 g/mol
LogP5.22
Rot. Bonds11

About 2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane

2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane (PubChem CID 143349436) has the molecular formula C23H38ClNO2 and a molecular weight of 396.02 g/mol. Its IUPAC name is 2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane.

Molecular Properties

Compound Name2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane
PubChem CID143349436
Molecular FormulaC23H38ClNO2
Molecular Weight396.02 g/mol
Exact Mass395.26
IUPAC Name2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane
SMILESC/C=C\C(=C/C)CCCCc1ccc(CCC(N)(CO)CO)c(Cl)c1.CC
InChIInChI=1S/C21H32ClNO2.C2H6/c1-3-7-17(4-2)8-5-6-9-18-10-11-19(20(22)14-18)12-13-21(23,15-24)16-25;1-2/h3-4,7,10-11,14,24-25H,5-6,8-9,12-13,15-16,23H2,1-2H3;1-2H3/b7-3-,17-4+;
InChIKeyUTDTYOPYOSIUPZ-WCDPQKOKSA-N
XLogP5.22
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.02
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[2-Amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
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2-Amino-2-[4-(4-hexylphenyl)butyl]-1,3-propanediol
CID 10494965
Des(octyl)decyl fingolimod
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Des(octyl)heptyl fingolimod
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Des(octyl)hexyl fingolimod
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2-Amino-2-[8-(4-ethylphenyl)octyl]propane-1,3-diol
CID 10566697
2-Amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol
CID 10614712
2-Amino-2-[(4-nonylphenyl)methyl]propane-1,3-diol
CID 10638461

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane?
The IUPAC name of 2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane (CID 143349436) is 2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane.
What is the SMILES notation for 2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane?
The canonical SMILES for 2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane is C/C=C\C(=C/C)CCCCc1ccc(CCC(N)(CO)CO)c(Cl)c1.CC.
What is the InChIKey of 2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane?
The InChIKey is UTDTYOPYOSIUPZ-WCDPQKOKSA-N. The full InChI is InChI=1S/C21H32ClNO2.C2H6/c1-3-7-17(4-2)8-5-6-9-18-10-11-19(20(22)14-18)12-13-21(23,15-24)16-25;1-2/h3-4,7,10-11,14,24-25H,5-6,8-9,12-13,15-16,23H2,1-2H3;1-2H3/b7-3-,17-4+;.
What are the key properties of 2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane?
2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane has a molecular weight of 396.02 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane is sourced from PubChem (CID 143349436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).