3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline

C28H44N2O2 — CID 70605236

IUPAC3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline
SMILESCc1cc(NC(C)CC(C)C)ccc1OCCOc1ccc(NC(C)CC(C)C)cc1C
InChIInChI=1S/C28H44N2O2/c1-19(2)15-23(7)29-25-9-11-27(21(5)17-25)31-13-14-32-28-12-10-26(18-22(28)6)30-24(8)16-20(3)4/h9-12,17-20,23-24,29-30H,13-16H2,1-8H3
InChIKeyUEOTYPAGTWGJRQ-UHFFFAOYSA-N
MW440.67 g/mol
LogP7.45
Rot. Bonds13

About 3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline

3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline (PubChem CID 70605236) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline.

Molecular Properties

Compound Name3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline
PubChem CID70605236
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC Name3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline
SMILESCc1cc(NC(C)CC(C)C)ccc1OCCOc1ccc(NC(C)CC(C)C)cc1C
InChIInChI=1S/C28H44N2O2/c1-19(2)15-23(7)29-25-9-11-27(21(5)17-25)31-13-14-32-28-12-10-26(18-22(28)6)30-24(8)16-20(3)4/h9-12,17-20,23-24,29-30H,13-16H2,1-8H3
InChIKeyUEOTYPAGTWGJRQ-UHFFFAOYSA-N
XLogP7.45
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methyl-N-(4-methylpentan-2-yl)aniline
CID 43098407
4-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
CID 106750392
4-N-(4-methylpentan-2-yl)-1-N-[4-(4-methylpentan-2-ylamino)phenyl]benzene-1,4-diamine
CID 10981440
2-methyl-5-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 43203342
2-chloro-1-N,1-N-dimethyl-4-N-(4-methylpentan-2-yl)benzene-1,4-diamine
CID 63450957
4-methoxy-3-methyl-N-nonan-2-ylaniline
CID 55193321
(5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine
CID 97309851
1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
CID 91636342
4-bromo-2-methyl-1-(4-methylpentoxy)benzene
CID 83156668
3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline
CID 43119238
4-fluoro-2-methyl-1-(4-methylpentoxy)benzene
CID 83168738
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline?
The IUPAC name of 3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline (CID 70605236) is 3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline.
What is the SMILES notation for 3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline?
The canonical SMILES for 3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline is Cc1cc(NC(C)CC(C)C)ccc1OCCOc1ccc(NC(C)CC(C)C)cc1C.
What is the InChIKey of 3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline?
The InChIKey is UEOTYPAGTWGJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-19(2)15-23(7)29-25-9-11-27(21(5)17-25)31-13-14-32-28-12-10-26(18-22(28)6)30-24(8)16-20(3)4/h9-12,17-20,23-24,29-30H,13-16H2,1-8H3.
What are the key properties of 3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline?
3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline has a molecular weight of 440.67 g/mol, XLogP of 7.45, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline is sourced from PubChem (CID 70605236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).