4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline

C40H56N4 — CID 67298019

IUPAC4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline
SMILESCC(c1ccc(N)c(C(C)(C)C)c1)c1ccc(N)c(C(C)(C)C)c1.Cc1cc(C(C)c2cc(C)c(N)c(C)c2)cc(C)c1N
InChIInChI=1S/C22H32N2.C18H24N2/c1-14(15-8-10-19(23)17(12-15)21(2,3)4)16-9-11-20(24)18(13-16)22(5,6)7;1-10-6-15(7-11(2)17(10)19)14(5)16-8-12(3)18(20)13(4)9-16/h8-14H,23-24H2,1-7H3;6-9,14H,19-20H2,1-5H3
InChIKeyNNQHKKUXFQBECD-UHFFFAOYSA-N
MW592.92 g/mol
LogP9.83
Rot. Bonds4

About 4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline

4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline (PubChem CID 67298019) has the molecular formula C40H56N4 and a molecular weight of 592.92 g/mol. Its IUPAC name is 4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline.

Molecular Properties

Compound Name4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline
PubChem CID67298019
Molecular FormulaC40H56N4
Molecular Weight592.92 g/mol
Exact Mass592.45
IUPAC Name4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline
SMILESCC(c1ccc(N)c(C(C)(C)C)c1)c1ccc(N)c(C(C)(C)C)c1.Cc1cc(C(C)c2cc(C)c(N)c(C)c2)cc(C)c1N
InChIInChI=1S/C22H32N2.C18H24N2/c1-14(15-8-10-19(23)17(12-15)21(2,3)4)16-9-11-20(24)18(13-16)22(5,6)7;1-10-6-15(7-11(2)17(10)19)14(5)16-8-12(3)18(20)13(4)9-16/h8-14H,23-24H2,1-7H3;6-9,14H,19-20H2,1-5H3
InChIKeyNNQHKKUXFQBECD-UHFFFAOYSA-N
XLogP9.83
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.92
LogP ≤ 59.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline?
The IUPAC name of 4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline (CID 67298019) is 4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline.
What is the SMILES notation for 4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline?
The canonical SMILES for 4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline is CC(c1ccc(N)c(C(C)(C)C)c1)c1ccc(N)c(C(C)(C)C)c1.Cc1cc(C(C)c2cc(C)c(N)c(C)c2)cc(C)c1N.
What is the InChIKey of 4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline?
The InChIKey is NNQHKKUXFQBECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2.C18H24N2/c1-14(15-8-10-19(23)17(12-15)21(2,3)4)16-9-11-20(24)18(13-16)22(5,6)7;1-10-6-15(7-11(2)17(10)19)14(5)16-8-12(3)18(20)13(4)9-16/h8-14H,23-24H2,1-7H3;6-9,14H,19-20H2,1-5H3.
What are the key properties of 4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline?
4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline has a molecular weight of 592.92 g/mol, XLogP of 9.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-amino-3-tert-butylphenyl)ethyl]-2-tert-butylaniline;4-[1-(4-amino-3,5-dimethylphenyl)ethyl]-2,6-dimethylaniline is sourced from PubChem (CID 67298019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).