2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline

C48H66N6 — CID 56846457

IUPAC2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline
SMILESCc1cc(C)cc(N)c1.Cc1ccc(C)c(N)c1.Cc1ccc(N)c(C)c1.Cc1ccc(N)cc1C.Cc1cccc(C)c1N.Cc1cccc(N)c1C
InChIInChI=1S/6C8H11N/c1-6-3-7(2)5-8(9)4-6;1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-7(2)8(6)9/h6*3-5H,9H2,1-2H3
InChIKeyCDULGHZNHURECF-UHFFFAOYSA-N
MW727.10 g/mol
LogP11.31
Rot. Bonds

About 2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline

2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline (PubChem CID 56846457) has the molecular formula C48H66N6 and a molecular weight of 727.10 g/mol. Its IUPAC name is 2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline.

Molecular Properties

Compound Name2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline
PubChem CID56846457
Molecular FormulaC48H66N6
Molecular Weight727.10 g/mol
Exact Mass726.53
IUPAC Name2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline
SMILESCc1cc(C)cc(N)c1.Cc1ccc(C)c(N)c1.Cc1ccc(N)c(C)c1.Cc1ccc(N)cc1C.Cc1cccc(C)c1N.Cc1cccc(N)c1C
InChIInChI=1S/6C8H11N/c1-6-3-7(2)5-8(9)4-6;1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-7(2)8(6)9/h6*3-5H,9H2,1-2H3
InChIKeyCDULGHZNHURECF-UHFFFAOYSA-N
XLogP11.31
TPSA156.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.10
LogP ≤ 511.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline?
The IUPAC name of 2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline (CID 56846457) is 2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline.
What is the SMILES notation for 2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline?
The canonical SMILES for 2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline is Cc1cc(C)cc(N)c1.Cc1ccc(C)c(N)c1.Cc1ccc(N)c(C)c1.Cc1ccc(N)cc1C.Cc1cccc(C)c1N.Cc1cccc(N)c1C.
What is the InChIKey of 2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline?
The InChIKey is CDULGHZNHURECF-UHFFFAOYSA-N. The full InChI is InChI=1S/6C8H11N/c1-6-3-7(2)5-8(9)4-6;1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-7(2)8(6)9/h6*3-5H,9H2,1-2H3.
What are the key properties of 2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline?
2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline has a molecular weight of 727.10 g/mol, XLogP of 11.31, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylaniline;2,4-dimethylaniline;2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline is sourced from PubChem (CID 56846457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).