(3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride

C19H32ClNO — CID 72704525

IUPAC(3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride
SMILESCCCCCCCCc1ccc(CO[C@@H]2CCNC2)cc1.Cl
InChIInChI=1S/C19H31NO.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-21-19-13-14-20-15-19;/h9-12,19-20H,2-8,13-16H2,1H3;1H/t19-;/m1./s1
InChIKeyKAFKDNAZCKFHIO-FSRHSHDFSA-N
MW325.92 g/mol
LogP4.89
Rot. Bonds10

About (3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride

(3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride (PubChem CID 72704525) has the molecular formula C19H32ClNO and a molecular weight of 325.92 g/mol. Its IUPAC name is (3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride
PubChem CID72704525
Molecular FormulaC19H32ClNO
Molecular Weight325.92 g/mol
Exact Mass325.22
IUPAC Name(3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride
SMILESCCCCCCCCc1ccc(CO[C@@H]2CCNC2)cc1.Cl
InChIInChI=1S/C19H31NO.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-21-19-13-14-20-15-19;/h9-12,19-20H,2-8,13-16H2,1H3;1H/t19-;/m1./s1
InChIKeyKAFKDNAZCKFHIO-FSRHSHDFSA-N
XLogP4.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.92
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride?
The IUPAC name of (3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride (CID 72704525) is (3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride.
What is the SMILES notation for (3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride?
The canonical SMILES for (3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride is CCCCCCCCc1ccc(CO[C@@H]2CCNC2)cc1.Cl.
What is the InChIKey of (3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride?
The InChIKey is KAFKDNAZCKFHIO-FSRHSHDFSA-N. The full InChI is InChI=1S/C19H31NO.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-21-19-13-14-20-15-19;/h9-12,19-20H,2-8,13-16H2,1H3;1H/t19-;/m1./s1.
What are the key properties of (3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride?
(3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride has a molecular weight of 325.92 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride is sourced from PubChem (CID 72704525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).