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

C27H41NO2 — CID 10811587

IUPAC1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine
SMILESCCCCCCCC(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
InChIKeyXDMWRCXTGNEYCP-UHFFFAOYSA-N
MW411.63 g/mol
LogP6.59
Rot. Bonds16

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

1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine (PubChem CID 10811587) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine.

Molecular Properties

Compound Name1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine
PubChem CID10811587
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine
SMILESCCCCCCCC(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
InChIKeyXDMWRCXTGNEYCP-UHFFFAOYSA-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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Related Compounds

(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine
CID 100949068
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
CID 17333184
1-methoxy-4-(5-methyl-2-propylhexyl)-2-(2-phenylethoxy)benzene
CID 19606416
(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]butan-2-amine
CID 100949044
1-[4-methoxy-3-(2-phenylethoxy)phenyl]propan-2-yl-propylazanium chloride
CID 10522764
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804537
1-(3,4-dimethoxyphenyl)-4-methyl-N-propylpentan-2-amine
CID 60865170
1-(2-methoxy-5-methylphenyl)-N-propyloctan-2-amine
CID 115826522
(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796489
1-(4-ethylphenyl)-N-propylnonan-2-amine
CID 115803240
1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride
CID 139726345
1-phenoxy-N-propyldecan-2-amine
CID 63416663

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine?
The IUPAC name of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine (CID 10811587) is 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine.
What is the SMILES notation for 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine?
The canonical SMILES for 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine is CCCCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC.
What is the InChIKey of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine?
The InChIKey is XDMWRCXTGNEYCP-UHFFFAOYSA-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.
What are the key properties of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine?
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 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine is sourced from PubChem (CID 10811587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).