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

C17H30Cl2N2O6 — CID 70485202

IUPAC4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride
SMILESCl.Cl.NCC1CCC(C(=O)O)CC1.NCc1ccc(C(=O)O)cc1.OCO
InChIInChI=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
InChIKeyCYSLOPGKJMIBHZ-UHFFFAOYSA-N
MW429.34 g/mol
LogP1.45
Rot. Bonds4

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 Name4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride
PubChem CID70485202
Molecular FormulaC17H30Cl2N2O6
Molecular Weight429.34 g/mol
Exact Mass428.15
IUPAC Name4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride
SMILESCl.Cl.NCC1CCC(C(=O)O)CC1.NCc1ccc(C(=O)O)cc1.OCO
InChIInChI=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
InChIKeyCYSLOPGKJMIBHZ-UHFFFAOYSA-N
XLogP1.45
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 51.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride
CID 45262301
4-(aminomethyl)benzoic acid;[4-(aminomethyl)phenyl]methanol
CID 159984527
4-(4-carboxycyclohexanecarbonyl)benzoic acid
CID 71338600
cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride
CID 70542145
4-[(3-carboxycyclobutyl)methyl]benzoic acid
CID 126844924
1-[4-(aminomethyl)benzoyl]piperidine-3-carboxylic acid
CID 61157537
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
CID 175291008
ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
CID 45157494
4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid
CID 174343021
ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate
CID 54151231
1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116592401

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).