2,4,6-tritert-butylaniline;2,4,6-trimethylaniline

C27H44N2 — CID 67732973

IUPAC2,4,6-tritert-butylaniline;2,4,6-trimethylaniline
SMILESCC(C)(C)c1cc(C(C)(C)C)c(N)c(C(C)(C)C)c1.Cc1cc(C)c(N)c(C)c1
InChIInChI=1S/C18H31N.C9H13N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;1-6-4-7(2)9(10)8(3)5-6/h10-11H,19H2,1-9H3;4-5H,10H2,1-3H3
InChIKeyFUQICCYEHNSTFF-UHFFFAOYSA-N
MW396.66 g/mol
LogP7.36
Rot. Bonds

About 2,4,6-tritert-butylaniline;2,4,6-trimethylaniline

2,4,6-tritert-butylaniline;2,4,6-trimethylaniline (PubChem CID 67732973) has the molecular formula C27H44N2 and a molecular weight of 396.66 g/mol. Its IUPAC name is 2,4,6-tritert-butylaniline;2,4,6-trimethylaniline.

Molecular Properties

Compound Name2,4,6-tritert-butylaniline;2,4,6-trimethylaniline
PubChem CID67732973
Molecular FormulaC27H44N2
Molecular Weight396.66 g/mol
Exact Mass396.35
IUPAC Name2,4,6-tritert-butylaniline;2,4,6-trimethylaniline
SMILESCC(C)(C)c1cc(C(C)(C)C)c(N)c(C(C)(C)C)c1.Cc1cc(C)c(N)c(C)c1
InChIInChI=1S/C18H31N.C9H13N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;1-6-4-7(2)9(10)8(3)5-6/h10-11H,19H2,1-9H3;4-5H,10H2,1-3H3
InChIKeyFUQICCYEHNSTFF-UHFFFAOYSA-N
XLogP7.36
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tritert-butylaniline;2,4,6-trimethylaniline?
The IUPAC name of 2,4,6-tritert-butylaniline;2,4,6-trimethylaniline (CID 67732973) is 2,4,6-tritert-butylaniline;2,4,6-trimethylaniline.
What is the SMILES notation for 2,4,6-tritert-butylaniline;2,4,6-trimethylaniline?
The canonical SMILES for 2,4,6-tritert-butylaniline;2,4,6-trimethylaniline is CC(C)(C)c1cc(C(C)(C)C)c(N)c(C(C)(C)C)c1.Cc1cc(C)c(N)c(C)c1.
What is the InChIKey of 2,4,6-tritert-butylaniline;2,4,6-trimethylaniline?
The InChIKey is FUQICCYEHNSTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N.C9H13N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;1-6-4-7(2)9(10)8(3)5-6/h10-11H,19H2,1-9H3;4-5H,10H2,1-3H3.
What are the key properties of 2,4,6-tritert-butylaniline;2,4,6-trimethylaniline?
2,4,6-tritert-butylaniline;2,4,6-trimethylaniline has a molecular weight of 396.66 g/mol, XLogP of 7.36, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butylaniline;2,4,6-trimethylaniline is sourced from PubChem (CID 67732973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).