(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine

C27H41NO2 — CID 100949068

IUPAC(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine
SMILESCCCCCCC[C@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC
InChIInChI=1S/C27H41NO2/c1-4-6-7-8-12-15-25(28-19-5-2)21-24-16-17-26(29-3)27(22-24)30-20-18-23-13-10-9-11-14-23/h9-11,13-14,16-17,22,25,28H,4-8,12,15,18-21H2,1-3H3/t25-/m1/s1
InChIKeyXDMWRCXTGNEYCP-RUZDIDTESA-N
MW411.63 g/mol
LogP6.59
Rot. Bonds16

About (2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine

(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine (PubChem CID 100949068) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine
PubChem CID100949068
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine
SMILESCCCCCCC[C@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC
InChIInChI=1S/C27H41NO2/c1-4-6-7-8-12-15-25(28-19-5-2)21-24-16-17-26(29-3)27(22-24)30-20-18-23-13-10-9-11-14-23/h9-11,13-14,16-17,22,25,28H,4-8,12,15,18-21H2,1-3H3/t25-/m1/s1
InChIKeyXDMWRCXTGNEYCP-RUZDIDTESA-N
XLogP6.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.59
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 (2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine?
The IUPAC name of (2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine (CID 100949068) is (2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine.
What is the SMILES notation for (2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine?
The canonical SMILES for (2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine is CCCCCCC[C@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC.
What is the InChIKey of (2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine?
The InChIKey is XDMWRCXTGNEYCP-RUZDIDTESA-N. The full InChI is InChI=1S/C27H41NO2/c1-4-6-7-8-12-15-25(28-19-5-2)21-24-16-17-26(29-3)27(22-24)30-20-18-23-13-10-9-11-14-23/h9-11,13-14,16-17,22,25,28H,4-8,12,15,18-21H2,1-3H3/t25-/m1/s1.
What are the key properties of (2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine?
(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine has a molecular weight of 411.63 g/mol, XLogP of 6.59, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine is sourced from PubChem (CID 100949068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).