(4S,5R)-5-anilinooxypentadec-1-en-4-ol

C21H35NO2 — CID 142705738

IUPAC(4S,5R)-5-anilinooxypentadec-1-en-4-ol
SMILESC=CC[C@H](O)[C@@H](CCCCCCCCCC)ONc1ccccc1
InChIInChI=1S/C21H35NO2/c1-3-5-6-7-8-9-10-14-18-21(20(23)15-4-2)24-22-19-16-12-11-13-17-19/h4,11-13,16-17,20-23H,2-3,5-10,14-15,18H2,1H3/t20-,21+/m0/s1
InChIKeyABTJFGZWRGPDML-LEWJYISDSA-N
MW333.52 g/mol
LogP5.87
Rot. Bonds15

About (4S,5R)-5-anilinooxypentadec-1-en-4-ol

(4S,5R)-5-anilinooxypentadec-1-en-4-ol (PubChem CID 142705738) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is (4S,5R)-5-anilinooxypentadec-1-en-4-ol.

Molecular Properties

Compound Name(4S,5R)-5-anilinooxypentadec-1-en-4-ol
PubChem CID142705738
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name(4S,5R)-5-anilinooxypentadec-1-en-4-ol
SMILESC=CC[C@H](O)[C@@H](CCCCCCCCCC)ONc1ccccc1
InChIInChI=1S/C21H35NO2/c1-3-5-6-7-8-9-10-14-18-21(20(23)15-4-2)24-22-19-16-12-11-13-17-19/h4,11-13,16-17,20-23H,2-3,5-10,14-15,18H2,1H3/t20-,21+/m0/s1
InChIKeyABTJFGZWRGPDML-LEWJYISDSA-N
XLogP5.87
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,5R)-5-anilinooxypentadec-1-en-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-anilinohexadecan-1-ol
CID 173133122
(1R,2R)-2-ethenyl-1-phenyloctan-1-ol
CID 13312187
(1S,2R)-2-ethenyl-1-phenylheptadecan-1-ol
CID 135804741
N-undecan-3-ylaniline
CID 171755615
3-prop-2-enylnonadecylbenzene
CID 173349260
(2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol
CID 101125400
(2R)-2-anilinooxyundec-10-enal
CID 102082752
N-tridecan-6-ylaniline
CID 151143089
benzyl N-undec-1-en-4-ylcarbamate
CID 10924709
(4R)-dodec-1-en-4-ol
CID 11074077
N'-[(4S)-undec-1-en-4-yl]benzohydrazide
CID 142708092
1-anilinoheptacosan-13-ol
CID 151401190

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-anilinooxypentadec-1-en-4-ol?
The IUPAC name of (4S,5R)-5-anilinooxypentadec-1-en-4-ol (CID 142705738) is (4S,5R)-5-anilinooxypentadec-1-en-4-ol.
What is the SMILES notation for (4S,5R)-5-anilinooxypentadec-1-en-4-ol?
The canonical SMILES for (4S,5R)-5-anilinooxypentadec-1-en-4-ol is C=CC[C@H](O)[C@@H](CCCCCCCCCC)ONc1ccccc1.
What is the InChIKey of (4S,5R)-5-anilinooxypentadec-1-en-4-ol?
The InChIKey is ABTJFGZWRGPDML-LEWJYISDSA-N. The full InChI is InChI=1S/C21H35NO2/c1-3-5-6-7-8-9-10-14-18-21(20(23)15-4-2)24-22-19-16-12-11-13-17-19/h4,11-13,16-17,20-23H,2-3,5-10,14-15,18H2,1H3/t20-,21+/m0/s1.
What are the key properties of (4S,5R)-5-anilinooxypentadec-1-en-4-ol?
(4S,5R)-5-anilinooxypentadec-1-en-4-ol has a molecular weight of 333.52 g/mol, XLogP of 5.87, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-anilinooxypentadec-1-en-4-ol is sourced from PubChem (CID 142705738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).