4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride

C₁₇H₃₀Cl₂N₂O₆ — CID 70485202

About 4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride

4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride (PubChem CID 70485202) has the molecular formula C₁₇H₃₀Cl₂N₂O₆ and a molecular weight of 429.34 g/mol. Its IUPAC name is 4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride.

Molecular Properties

• Compound Name: 4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride
• PubChem CID: 70485202
• Molecular Formula: C₁₇H₃₀Cl₂N₂O₆
• Molecular Weight: 429.34 g/mol
• Exact Mass: 428.15
• IUPAC Name: 4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride
• SMILES: Cl.Cl.NCC1CCC(C(=O)O)CC1.NCc1ccc(C(=O)O)cc1.OCO
• InChI: InChI=1S/C8H15NO2.C8H9NO2.CH4O2.2ClH/c2*9-5-6-1-3-7(4-2-6)8(10)11;2-1-3;;/h6-7H,1-5,9H2,(H,10,11);1-4H,5,9H2,(H,10,11);2-3H,1H2;2*1H
• InChIKey: CYSLOPGKJMIBHZ-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 167.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.34
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride?

The IUPAC name of 4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride (CID 70485202) is 4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride.

What is the SMILES notation for 4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride?

The canonical SMILES for 4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride is Cl.Cl.NCC1CCC(C(=O)O)CC1.NCc1ccc(C(=O)O)cc1.OCO.

What is the InChIKey of 4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride?

The InChIKey is CYSLOPGKJMIBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C8H9NO2.CH4O2.2ClH/c2*9-5-6-1-3-7(4-2-6)8(10)11;2-1-3;;/h6-7H,1-5,9H2,(H,10,11);1-4H,5,9H2,(H,10,11);2-3H,1H2;2*1H.

What are the key properties of 4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride?

4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride has a molecular weight of 429.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride is sourced from PubChem (CID 70485202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 70485202 — identifiers, structure, computed properties (public domain)

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