2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline

C21H30N2 — CID 18175359

IUPAC2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline
SMILESCCC(C)c1cccc(N)c1Cc1c(N)cccc1C(C)CC
InChIInChI=1S/C21H30N2/c1-5-14(3)16-9-7-11-20(22)18(16)13-19-17(15(4)6-2)10-8-12-21(19)23/h7-12,14-15H,5-6,13,22-23H2,1-4H3
InChIKeyACPXEAMXLAAEMP-UHFFFAOYSA-N
MW310.49 g/mol
LogP5.47
Rot. Bonds6

About 2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline

2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline (PubChem CID 18175359) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline.

Molecular Properties

Compound Name2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline
PubChem CID18175359
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Name2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline
SMILESCCC(C)c1cccc(N)c1Cc1c(N)cccc1C(C)CC
InChIInChI=1S/C21H30N2/c1-5-14(3)16-9-7-11-20(22)18(16)13-19-17(15(4)6-2)10-8-12-21(19)23/h7-12,14-15H,5-6,13,22-23H2,1-4H3
InChIKeyACPXEAMXLAAEMP-UHFFFAOYSA-N
XLogP5.47
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.49
LogP ≤ 55.47
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-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline?
The IUPAC name of 2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline (CID 18175359) is 2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline.
What is the SMILES notation for 2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline?
The canonical SMILES for 2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline is CCC(C)c1cccc(N)c1Cc1c(N)cccc1C(C)CC.
What is the InChIKey of 2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline?
The InChIKey is ACPXEAMXLAAEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2/c1-5-14(3)16-9-7-11-20(22)18(16)13-19-17(15(4)6-2)10-8-12-21(19)23/h7-12,14-15H,5-6,13,22-23H2,1-4H3.
What are the key properties of 2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline?
2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline has a molecular weight of 310.49 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-butan-2-ylphenyl)methyl]-3-butan-2-ylaniline is sourced from PubChem (CID 18175359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).