2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine

C₁₀H₁₅ClN₂O — CID 43115381

About 2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine

2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine (PubChem CID 43115381) has the molecular formula C₁₀H₁₅ClN₂O and a molecular weight of 214.70 g/mol. Its IUPAC name is 2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine
• PubChem CID: 43115381
• Molecular Formula: C₁₀H₁₅ClN₂O
• Molecular Weight: 214.70 g/mol
• Exact Mass: 214.09
• IUPAC Name: 2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine
• SMILES: COCC(C)Nc1ccc(N)cc1Cl
• InChI: InChI=1S/C10H15ClN2O/c1-7(6-14-2)13-10-4-3-8(12)5-9(10)11/h3-5,7,13H,6,12H2,1-2H3
• InChIKey: JWLRDGCTFTWHBK-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 47.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	214.70
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine?

The IUPAC name of 2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine (CID 43115381) is 2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine.

What is the SMILES notation for 2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine?

The canonical SMILES for 2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine is COCC(C)Nc1ccc(N)cc1Cl.

What is the InChIKey of 2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine?

The InChIKey is JWLRDGCTFTWHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O/c1-7(6-14-2)13-10-4-3-8(12)5-9(10)11/h3-5,7,13H,6,12H2,1-2H3.

What are the key properties of 2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine?

2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine has a molecular weight of 214.70 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 43115381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 43115381 — identifiers, structure, computed properties (public domain)

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