4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine

C30H45NO3 — CID 123490270

IUPAC4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine
SMILESCC(OCCOc1ccc(C2CCCCC2)cc1)Oc1ccc(C(CC(C)(C)N)C(C)C)cc1
InChIInChI=1S/C30H45NO3/c1-22(2)29(21-30(4,5)31)26-13-17-28(18-14-26)34-23(3)32-19-20-33-27-15-11-25(12-16-27)24-9-7-6-8-10-24/h11-18,22-24,29H,6-10,19-21,31H2,1-5H3
InChIKeyQOMRHSGDXKIPOT-UHFFFAOYSA-N
MW467.69 g/mol
LogP7.42
Rot. Bonds12

About 4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine

4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine (PubChem CID 123490270) has the molecular formula C30H45NO3 and a molecular weight of 467.69 g/mol. Its IUPAC name is 4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine.

Molecular Properties

Compound Name4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine
PubChem CID123490270
Molecular FormulaC30H45NO3
Molecular Weight467.69 g/mol
Exact Mass467.34
IUPAC Name4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine
SMILESCC(OCCOc1ccc(C2CCCCC2)cc1)Oc1ccc(C(CC(C)(C)N)C(C)C)cc1
InChIInChI=1S/C30H45NO3/c1-22(2)29(21-30(4,5)31)26-13-17-28(18-14-26)34-23(3)32-19-20-33-27-15-11-25(12-16-27)24-9-7-6-8-10-24/h11-18,22-24,29H,6-10,19-21,31H2,1-5H3
InChIKeyQOMRHSGDXKIPOT-UHFFFAOYSA-N
XLogP7.42
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.69
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-4-[2-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethoxy]benzene
CID 90780259
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
CID 123347568
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(2-methylhexan-3-yl)benzene
CID 123909741
1-(4-cyclohexylphenyl)-3-methylbutane-1,3-diamine
CID 116933539
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)-methoxymethanol;tert-butyl 2-methylbutanoate
CID 161095237
1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene
CID 129173092
bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);bis(triphenylsulfanium)
CID 160574723
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
2-(4-cyclohexylphenoxy)ethanamine
CID 542015
1-cyclohexyl-4-(2-phenoxyethoxy)benzene
CID 14047825
4-[2-(4-cyclohexylphenoxy)ethoxy]benzoic acid
CID 22682606
1-butan-2-yl-4-[1-[2-(4-cyclohexylphenyl)ethoxy]-2-methylpropoxy]benzene
CID 89343379

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine?
The IUPAC name of 4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine (CID 123490270) is 4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine.
What is the SMILES notation for 4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine?
The canonical SMILES for 4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine is CC(OCCOc1ccc(C2CCCCC2)cc1)Oc1ccc(C(CC(C)(C)N)C(C)C)cc1.
What is the InChIKey of 4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine?
The InChIKey is QOMRHSGDXKIPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO3/c1-22(2)29(21-30(4,5)31)26-13-17-28(18-14-26)34-23(3)32-19-20-33-27-15-11-25(12-16-27)24-9-7-6-8-10-24/h11-18,22-24,29H,6-10,19-21,31H2,1-5H3.
What are the key properties of 4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine?
4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine has a molecular weight of 467.69 g/mol, XLogP of 7.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine is sourced from PubChem (CID 123490270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).