2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid

C28H35N5O2 — CID 176991170

About 2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid

2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 176991170) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 176991170
• Molecular Formula: C28H35N5O2
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.28
• IUPAC Name: 2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CCCC(NCCc1cccc(C2(C(=O)O)CC2)c1)c1cnn(C)c1.Cc1cccc(C#N)c1N
• InChI: InChI=1S/C20H27N3O2.C8H8N2/c1-3-5-18(16-13-22-23(2)14-16)21-11-8-15-6-4-7-17(12-15)20(9-10-20)19(24)25;1-6-3-2-4-7(5-9)8(6)10/h4,6-7,12-14,18,21H,3,5,8-11H2,1-2H3,(H,24,25);2-4H,10H2,1H3
• InChIKey: DYLDTJQFDKNUJO-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 116.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid (CID 176991170) is 2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid is CCCC(NCCc1cccc(C2(C(=O)O)CC2)c1)c1cnn(C)c1.Cc1cccc(C#N)c1N.

What is the InChIKey of 2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is DYLDTJQFDKNUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.C8H8N2/c1-3-5-18(16-13-22-23(2)14-16)21-11-8-15-6-4-7-17(12-15)20(9-10-20)19(24)25;1-6-3-2-4-7(5-9)8(6)10/h4,6-7,12-14,18,21H,3,5,8-11H2,1-2H3,(H,24,25);2-4H,10H2,1H3.

What are the key properties of 2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid?

2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 473.62 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 176991170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).