N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline

C47H89NO2 — CID 22974817

IUPACN-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
SMILESCNc1ccc(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c1
InChIInChI=1S/C47H89NO2/c1-37(2)18-12-20-39(5)22-14-24-41(7)26-16-28-43(9)32-34-49-46-31-30-45(48-11)36-47(46)50-35-33-44(10)29-17-27-42(8)25-15-23-40(6)21-13-19-38(3)4/h30-31,36-44,48H,12-29,32-35H2,1-11H3
InChIKeyJXZJKXGPBXTULU-UHFFFAOYSA-N
MW700.23 g/mol
LogP15.42
Rot. Bonds33

About N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline

N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline (PubChem CID 22974817) has the molecular formula C47H89NO2 and a molecular weight of 700.23 g/mol. Its IUPAC name is N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline.

Molecular Properties

Compound NameN-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
PubChem CID22974817
Molecular FormulaC47H89NO2
Molecular Weight700.23 g/mol
Exact Mass699.69
IUPAC NameN-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
SMILESCNc1ccc(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c1
InChIInChI=1S/C47H89NO2/c1-37(2)18-12-20-39(5)22-14-24-41(7)26-16-28-43(9)32-34-49-46-31-30-45(48-11)36-47(46)50-35-33-44(10)29-17-27-42(8)25-15-23-40(6)21-13-19-38(3)4/h30-31,36-44,48H,12-29,32-35H2,1-11H3
InChIKeyJXZJKXGPBXTULU-UHFFFAOYSA-N
XLogP15.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.23
LogP ≤ 515.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene
CID 132533096
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene
CID 123954755
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
2-[4-(cyanomethyl)-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]acetonitrile
CID 92844029
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
CID 5060018
[2,4-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methanol
CID 56940895

Frequently Asked Questions

What is the IUPAC name of N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline?
The IUPAC name of N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline (CID 22974817) is N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline.
What is the SMILES notation for N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline?
The canonical SMILES for N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline is CNc1ccc(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c1.
What is the InChIKey of N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline?
The InChIKey is JXZJKXGPBXTULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H89NO2/c1-37(2)18-12-20-39(5)22-14-24-41(7)26-16-28-43(9)32-34-49-46-31-30-45(48-11)36-47(46)50-35-33-44(10)29-17-27-42(8)25-15-23-40(6)21-13-19-38(3)4/h30-31,36-44,48H,12-29,32-35H2,1-11H3.
What are the key properties of N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline?
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline has a molecular weight of 700.23 g/mol, XLogP of 15.42, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline is sourced from PubChem (CID 22974817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).