(2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol

C19H32N2O — CID 45255202

IUPAC(2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol
SMILESCCCCCCCCc1ccc(NC[C@H]2NCC[C@@H]2O)cc1
InChIInChI=1S/C19H32N2O/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)21-15-18-19(22)13-14-20-18/h9-12,18-22H,2-8,13-15H2,1H3/t18-,19+/m1/s1
InChIKeyHYRSLBURSLCHBA-MOPGFXCFSA-N
MW304.48 g/mol
LogP3.72
Rot. Bonds10

About (2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol

(2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol (PubChem CID 45255202) has the molecular formula C19H32N2O and a molecular weight of 304.48 g/mol. Its IUPAC name is (2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol
PubChem CID45255202
Molecular FormulaC19H32N2O
Molecular Weight304.48 g/mol
Exact Mass304.25
IUPAC Name(2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol
SMILESCCCCCCCCc1ccc(NC[C@H]2NCC[C@@H]2O)cc1
InChIInChI=1S/C19H32N2O/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)21-15-18-19(22)13-14-20-18/h9-12,18-22H,2-8,13-15H2,1H3/t18-,19+/m1/s1
InChIKeyHYRSLBURSLCHBA-MOPGFXCFSA-N
XLogP3.72
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol?
The IUPAC name of (2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol (CID 45255202) is (2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol?
The canonical SMILES for (2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol is CCCCCCCCc1ccc(NC[C@H]2NCC[C@@H]2O)cc1.
What is the InChIKey of (2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol?
The InChIKey is HYRSLBURSLCHBA-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H32N2O/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)21-15-18-19(22)13-14-20-18/h9-12,18-22H,2-8,13-15H2,1H3/t18-,19+/m1/s1.
What are the key properties of (2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol?
(2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol has a molecular weight of 304.48 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(4-octylanilino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 45255202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).