N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline

C27H31NO3 — CID 163472933

IUPACN-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline
SMILESCC1(COCCCCOc2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)COC1
InChIInChI=1S/C27H31NO3/c1-27(20-30-21-27)19-29-17-5-6-18-31-26-15-13-25(14-16-26)28-24-11-9-23(10-12-24)22-7-3-2-4-8-22/h2-4,7-16,28H,5-6,17-21H2,1H3
InChIKeyBYBDNBZACNAGHE-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.31
Rot. Bonds11

About N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline

N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline (PubChem CID 163472933) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline
PubChem CID163472933
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC NameN-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline
SMILESCC1(COCCCCOc2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)COC1
InChIInChI=1S/C27H31NO3/c1-27(20-30-21-27)19-29-17-5-6-18-31-26-15-13-25(14-16-26)28-24-11-9-23(10-12-24)22-7-3-2-4-8-22/h2-4,7-16,28H,5-6,17-21H2,1H3
InChIKeyBYBDNBZACNAGHE-UHFFFAOYSA-N
XLogP6.31
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]acetamide
CID 86202865
(4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene
CID 101120379
3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]-N-[4-[3-[N-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenoxy]phenyl]-N-[4-[4-(N-[3-[4-(N-phenylanilino)phenoxy]phenyl]anilino)phenyl]phenyl]aniline
CID 59196910
CID 88988357
CID 88988357
2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole
CID 70992285
[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 59767593
N-methyl-3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]-N-[3-[4-[N-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenoxy]phenyl]aniline;3-[6-[3-(N-[4-(4-methylphenyl)phenyl]anilino)phenoxy]hexoxy]-N,N-diphenylaniline
CID 159401366
4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane
CID 58151419
[4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767559
3-[6-[2-(9,9-dihexyl-7-methylfluoren-2-yl)-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane
CID 59273815
4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile
CID 58309053
triethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane
CID 91192068

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline?
The IUPAC name of N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline (CID 163472933) is N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline.
What is the SMILES notation for N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline?
The canonical SMILES for N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline is CC1(COCCCCOc2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)COC1.
What is the InChIKey of N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline?
The InChIKey is BYBDNBZACNAGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-27(20-30-21-27)19-29-17-5-6-18-31-26-15-13-25(14-16-26)28-24-11-9-23(10-12-24)22-7-3-2-4-8-22/h2-4,7-16,28H,5-6,17-21H2,1H3.
What are the key properties of N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline?
N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline has a molecular weight of 417.55 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline is sourced from PubChem (CID 163472933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).