4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline

C29H46N2 — CID 18538234

IUPAC4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline
SMILESCCC(C)c1cc(Cc2cc(C(C)CC)c(N)c(C(C)CC)c2)cc(C(C)CC)c1N
InChIInChI=1S/C29H46N2/c1-9-18(5)24-14-22(15-25(28(24)30)19(6)10-2)13-23-16-26(20(7)11-3)29(31)27(17-23)21(8)12-4/h14-21H,9-13,30-31H2,1-8H3
InChIKeyQFUOVEXXDZGLHV-UHFFFAOYSA-N
MW422.70 g/mol
LogP8.50
Rot. Bonds10

About 4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline

4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline (PubChem CID 18538234) has the molecular formula C29H46N2 and a molecular weight of 422.70 g/mol. Its IUPAC name is 4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline.

Molecular Properties

Compound Name4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline
PubChem CID18538234
Molecular FormulaC29H46N2
Molecular Weight422.70 g/mol
Exact Mass422.37
IUPAC Name4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline
SMILESCCC(C)c1cc(Cc2cc(C(C)CC)c(N)c(C(C)CC)c2)cc(C(C)CC)c1N
InChIInChI=1S/C29H46N2/c1-9-18(5)24-14-22(15-25(28(24)30)19(6)10-2)13-23-16-26(20(7)11-3)29(31)27(17-23)21(8)12-4/h14-21H,9-13,30-31H2,1-8H3
InChIKeyQFUOVEXXDZGLHV-UHFFFAOYSA-N
XLogP8.50
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline?
The IUPAC name of 4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline (CID 18538234) is 4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline.
What is the SMILES notation for 4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline?
The canonical SMILES for 4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline is CCC(C)c1cc(Cc2cc(C(C)CC)c(N)c(C(C)CC)c2)cc(C(C)CC)c1N.
What is the InChIKey of 4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline?
The InChIKey is QFUOVEXXDZGLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2/c1-9-18(5)24-14-22(15-25(28(24)30)19(6)10-2)13-23-16-26(20(7)11-3)29(31)27(17-23)21(8)12-4/h14-21H,9-13,30-31H2,1-8H3.
What are the key properties of 4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline?
4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline has a molecular weight of 422.70 g/mol, XLogP of 8.50, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline is sourced from PubChem (CID 18538234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).