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

C21H32ClNO2 — CID 143349437

IUPAC2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol
SMILESC/C=C\C(=C/C)CCCCc1ccc(CCC(N)(CO)CO)c(Cl)c1
InChIInChI=1S/C21H32ClNO2/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/h3-4,7,10-11,14,24-25H,5-6,8-9,12-13,15-16,23H2,1-2H3/b7-3-,17-4+
InChIKeyFCAIGEBREQSSMW-QEYKKHLJSA-N
MW365.95 g/mol
LogP4.19
Rot. Bonds11

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

2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol (PubChem CID 143349437) has the molecular formula C21H32ClNO2 and a molecular weight of 365.95 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.

Molecular Properties

Compound Name2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol
PubChem CID143349437
Molecular FormulaC21H32ClNO2
Molecular Weight365.95 g/mol
Exact Mass365.21
IUPAC Name2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol
SMILESC/C=C\C(=C/C)CCCCc1ccc(CCC(N)(CO)CO)c(Cl)c1
InChIInChI=1S/C21H32ClNO2/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/h3-4,7,10-11,14,24-25H,5-6,8-9,12-13,15-16,23H2,1-2H3/b7-3-,17-4+
InChIKeyFCAIGEBREQSSMW-QEYKKHLJSA-N
XLogP4.19
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.95
LogP ≤ 54.19
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'}

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

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Related Compounds

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[2-Amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 46204808
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?
The IUPAC name of 2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol (CID 143349437) is 2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol.
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?
The canonical SMILES for 2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol is C/C=C\C(=C/C)CCCCc1ccc(CCC(N)(CO)CO)c(Cl)c1.
What is the InChIKey of 2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol?
The InChIKey is FCAIGEBREQSSMW-QEYKKHLJSA-N. The full InChI is InChI=1S/C21H32ClNO2/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/h3-4,7,10-11,14,24-25H,5-6,8-9,12-13,15-16,23H2,1-2H3/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?
2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol has a molecular weight of 365.95 g/mol, XLogP of 4.19, 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 is sourced from PubChem (CID 143349437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).