3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine

C₁₃H₂₀ClNO — CID 115215673

About 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine

3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine (PubChem CID 115215673) has the molecular formula C₁₃H₂₀ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine
• PubChem CID: 115215673
• Molecular Formula: C₁₃H₂₀ClNO
• Molecular Weight: 241.76 g/mol
• Exact Mass: 241.12
• IUPAC Name: 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine
• SMILES: COc1c(C)cc(CNCCCCl)cc1C
• InChI: InChI=1S/C13H20ClNO/c1-10-7-12(9-15-6-4-5-14)8-11(2)13(10)16-3/h7-8,15H,4-6,9H2,1-3H3
• InChIKey: QATUFRRLXCTXCI-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	241.76
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine?

The IUPAC name of 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine (CID 115215673) is 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine.

What is the SMILES notation for 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine?

The canonical SMILES for 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine is COc1c(C)cc(CNCCCCl)cc1C.

What is the InChIKey of 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine?

The InChIKey is QATUFRRLXCTXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-10-7-12(9-15-6-4-5-14)8-11(2)13(10)16-3/h7-8,15H,4-6,9H2,1-3H3.

What are the key properties of 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine?

3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115215673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115215673 — identifiers, structure, computed properties (public domain)

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