2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine

C81H112N10 — CID 161315122

About 2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine

2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine (PubChem CID 161315122) has the molecular formula C81H112N10 and a molecular weight of 1225.86 g/mol. Its IUPAC name is 2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine.

Molecular Properties

• Compound Name: 2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine
• PubChem CID: 161315122
• Molecular Formula: C81H112N10
• Molecular Weight: 1225.86 g/mol
• Exact Mass: 1224.91
• IUPAC Name: 2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine
• SMILES: Cc1cc(C)cc(N)c1.Cc1ccc(C)c(N)c1.Cc1ccc(CN)c(C)c1.Cc1ccc(CN)cc1.Cc1ccc(N)cc1C.Cc1cccc(C)c1N.Cc1cccc(CN)c1.Cc1cccc(CN)c1C.Cc1ccccc1CN.NCc1ccccc1
• InChI: InChI=1S/2C9H13N.7C8H11N.C7H9N/c1-7-3-4-9(6-10)8(2)5-7;1-7-4-3-5-9(6-10)8(7)2;1-6-3-7(2)5-8(9)4-6;1-6-3-4-8(9)5-7(6)2;1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-7(2)8(6)9;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;8-6-7-4-2-1-3-5-7/h2*3-5H,6,10H2,1-2H3;4*3-5H,9H2,1-2H3;3*2-5H,6,9H2,1H3;1-5H,6,8H2
• InChIKey: VJJVWYPOQJHALM-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 260.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.86
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine?

The IUPAC name of 2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine (CID 161315122) is 2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine.

What is the SMILES notation for 2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine?

The canonical SMILES for 2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine is Cc1cc(C)cc(N)c1.Cc1ccc(C)c(N)c1.Cc1ccc(CN)c(C)c1.Cc1ccc(CN)cc1.Cc1ccc(N)cc1C.Cc1cccc(C)c1N.Cc1cccc(CN)c1.Cc1cccc(CN)c1C.Cc1ccccc1CN.NCc1ccccc1.

What is the InChIKey of 2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine?

The InChIKey is VJJVWYPOQJHALM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13N.7C8H11N.C7H9N/c1-7-3-4-9(6-10)8(2)5-7;1-7-4-3-5-9(6-10)8(7)2;1-6-3-7(2)5-8(9)4-6;1-6-3-4-8(9)5-7(6)2;1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-7(2)8(6)9;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;8-6-7-4-2-1-3-5-7/h2*3-5H,6,10H2,1-2H3;4*3-5H,9H2,1-2H3;3*2-5H,6,9H2,1H3;1-5H,6,8H2.

What are the key properties of 2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine?

2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine has a molecular weight of 1225.86 g/mol, XLogP of 16.57, 6 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethylaniline;2,6-dimethylaniline;3,4-dimethylaniline;3,5-dimethylaniline;(2,3-dimethylphenyl)methanamine;(2,4-dimethylphenyl)methanamine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;phenylmethanamine is sourced from PubChem (CID 161315122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).