(1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine

C24H33NO2 — CID 70447364

IUPAC(1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine
SMILESCCCCN[C@H]1C[C@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C[C@H]1OC
InChIInChI=1S/C24H33NO2/c1-4-5-14-25-23-16-19(17-24(23)27-3)15-18-6-8-20(9-7-18)21-10-12-22(26-2)13-11-21/h6-13,19,23-25H,4-5,14-17H2,1-3H3/t19-,23-,24+/m0/s1
InChIKeyYIXURKLMOCLNCW-WDJPJFJCSA-N
MW367.53 g/mol
LogP5.09
Rot. Bonds9

About (1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine

(1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine (PubChem CID 70447364) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is (1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine.

Molecular Properties

Compound Name(1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine
PubChem CID70447364
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name(1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine
SMILESCCCCN[C@H]1C[C@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C[C@H]1OC
InChIInChI=1S/C24H33NO2/c1-4-5-14-25-23-16-19(17-24(23)27-3)15-18-6-8-20(9-7-18)21-10-12-22(26-2)13-11-21/h6-13,19,23-25H,4-5,14-17H2,1-3H3/t19-,23-,24+/m0/s1
InChIKeyYIXURKLMOCLNCW-WDJPJFJCSA-N
XLogP5.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
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 (1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine?
The IUPAC name of (1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine (CID 70447364) is (1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine.
What is the SMILES notation for (1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine?
The canonical SMILES for (1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine is CCCCN[C@H]1C[C@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C[C@H]1OC.
What is the InChIKey of (1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine?
The InChIKey is YIXURKLMOCLNCW-WDJPJFJCSA-N. The full InChI is InChI=1S/C24H33NO2/c1-4-5-14-25-23-16-19(17-24(23)27-3)15-18-6-8-20(9-7-18)21-10-12-22(26-2)13-11-21/h6-13,19,23-25H,4-5,14-17H2,1-3H3/t19-,23-,24+/m0/s1.
What are the key properties of (1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine?
(1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine has a molecular weight of 367.53 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-butyl-2-methoxy-4-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentan-1-amine is sourced from PubChem (CID 70447364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).