4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine

C69H81F2N3O5 — CID 160724233

IUPAC4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine
SMILESCc1ccc(COc2cc(CCCCN)ccc2OCc2ccc(F)cc2)cc1.Cc1ccc(COc2ccc(CCCCN)cc2)c(F)c1.Cc1ccc(COc2ccc(CCCCN)cc2OCc2ccc(C)cc2)cc1
InChIInChI=1S/C26H31NO2.C25H28FNO2.C18H22FNO/c1-20-6-10-23(11-7-20)18-28-25-15-14-22(5-3-4-16-27)17-26(25)29-19-24-12-8-21(2)9-13-24;1-19-5-7-21(8-6-19)18-29-25-16-20(4-2-3-15-27)11-14-24(25)28-17-22-9-12-23(26)13-10-22;1-14-5-8-16(18(19)12-14)13-21-17-9-6-15(7-10-17)4-2-3-11-20/h6-15,17H,3-5,16,18-19,27H2,1-2H3;5-14,16H,2-4,15,17-18,27H2,1H3;5-10,12H,2-4,11,13,20H2,1H3
InChIKeyRTMOGIDBHQUMGT-UHFFFAOYSA-N
MW1070.42 g/mol
LogP15.31
Rot. Bonds27

About 4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine

4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine (PubChem CID 160724233) has the molecular formula C69H81F2N3O5 and a molecular weight of 1070.42 g/mol. Its IUPAC name is 4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine
PubChem CID160724233
Molecular FormulaC69H81F2N3O5
Molecular Weight1070.42 g/mol
Exact Mass1069.61
IUPAC Name4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine
SMILESCc1ccc(COc2cc(CCCCN)ccc2OCc2ccc(F)cc2)cc1.Cc1ccc(COc2ccc(CCCCN)cc2)c(F)c1.Cc1ccc(COc2ccc(CCCCN)cc2OCc2ccc(C)cc2)cc1
InChIInChI=1S/C26H31NO2.C25H28FNO2.C18H22FNO/c1-20-6-10-23(11-7-20)18-28-25-15-14-22(5-3-4-16-27)17-26(25)29-19-24-12-8-21(2)9-13-24;1-19-5-7-21(8-6-19)18-29-25-16-20(4-2-3-15-27)11-14-24(25)28-17-22-9-12-23(26)13-10-22;1-14-5-8-16(18(19)12-14)13-21-17-9-6-15(7-10-17)4-2-3-11-20/h6-15,17H,3-5,16,18-19,27H2,1-2H3;5-14,16H,2-4,15,17-18,27H2,1H3;5-10,12H,2-4,11,13,20H2,1H3
InChIKeyRTMOGIDBHQUMGT-UHFFFAOYSA-N
XLogP15.31
TPSA124.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.42
LogP ≤ 515.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine with MolForge

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Related Compounds

2-[3,4-bis[(4-fluorophenyl)methoxy]phenyl]ethanamine
CID 134127167
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]propan-1-amine
CID 82186047
2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 63326109
4-[3-[(2,4-difluorophenyl)methoxy]-5-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-ol
CID 159288988
4-[(4-ethylphenoxy)methyl]-1,2-bis[(4-methylphenyl)methoxy]benzene
CID 58627131
3-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]propan-1-amine
CID 170879087
2-methoxy-4-[2-(4-methoxyphenyl)ethyl]-1-[(4-methylphenyl)methoxy]benzene
CID 157158831
4-[(4-butylphenoxy)methyl]-3-fluoroaniline
CID 115492298
2,4-difluoro-1-[(4-fluorophenoxy)methyl]benzene
CID 64765828
2-[4-[(4-fluoro-2-methylphenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 114348469
[3-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methoxyphenyl]methanamine
CID 102876040
2-(bromomethyl)-1-[(4-fluorophenyl)methoxy]-4-methylbenzene
CID 63535072

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine?
The IUPAC name of 4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine (CID 160724233) is 4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine.
What is the SMILES notation for 4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine?
The canonical SMILES for 4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine is Cc1ccc(COc2cc(CCCCN)ccc2OCc2ccc(F)cc2)cc1.Cc1ccc(COc2ccc(CCCCN)cc2)c(F)c1.Cc1ccc(COc2ccc(CCCCN)cc2OCc2ccc(C)cc2)cc1.
What is the InChIKey of 4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine?
The InChIKey is RTMOGIDBHQUMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2.C25H28FNO2.C18H22FNO/c1-20-6-10-23(11-7-20)18-28-25-15-14-22(5-3-4-16-27)17-26(25)29-19-24-12-8-21(2)9-13-24;1-19-5-7-21(8-6-19)18-29-25-16-20(4-2-3-15-27)11-14-24(25)28-17-22-9-12-23(26)13-10-22;1-14-5-8-16(18(19)12-14)13-21-17-9-6-15(7-10-17)4-2-3-11-20/h6-15,17H,3-5,16,18-19,27H2,1-2H3;5-14,16H,2-4,15,17-18,27H2,1H3;5-10,12H,2-4,11,13,20H2,1H3.
What are the key properties of 4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine?
4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine has a molecular weight of 1070.42 g/mol, XLogP of 15.31, 27 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-bis[(4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-amine;4-[4-[(4-fluorophenyl)methoxy]-3-[(4-methylphenyl)methoxy]phenyl]butan-1-amine is sourced from PubChem (CID 160724233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).