4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline

C20H28N2 — CID 18450465

IUPAC4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline
SMILESCCC(C)c1cc(N)ccc1-c1ccc(N)cc1C(C)CC
InChIInChI=1S/C20H28N2/c1-5-13(3)19-11-15(21)7-9-17(19)18-10-8-16(22)12-20(18)14(4)6-2/h7-14H,5-6,21-22H2,1-4H3
InChIKeyYNFUNICLGALDKG-UHFFFAOYSA-N
MW296.46 g/mol
LogP5.55
Rot. Bonds5

About 4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline

4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline (PubChem CID 18450465) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline.

Molecular Properties

Compound Name4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline
PubChem CID18450465
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline
SMILESCCC(C)c1cc(N)ccc1-c1ccc(N)cc1C(C)CC
InChIInChI=1S/C20H28N2/c1-5-13(3)19-11-15(21)7-9-17(19)18-10-8-16(22)12-20(18)14(4)6-2/h7-14H,5-6,21-22H2,1-4H3
InChIKeyYNFUNICLGALDKG-UHFFFAOYSA-N
XLogP5.55
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.46
LogP ≤ 55.55
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 4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline?
The IUPAC name of 4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline (CID 18450465) is 4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline.
What is the SMILES notation for 4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline?
The canonical SMILES for 4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline is CCC(C)c1cc(N)ccc1-c1ccc(N)cc1C(C)CC.
What is the InChIKey of 4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline?
The InChIKey is YNFUNICLGALDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-5-13(3)19-11-15(21)7-9-17(19)18-10-8-16(22)12-20(18)14(4)6-2/h7-14H,5-6,21-22H2,1-4H3.
What are the key properties of 4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline?
4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline has a molecular weight of 296.46 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline is sourced from PubChem (CID 18450465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).