[4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride

C17H25ClN2O4 — CID 45262301

IUPAC[4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride
SMILESCl.NCc1ccc(C(=O)OCOC(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C17H24N2O4.ClH/c18-9-12-1-5-14(6-2-12)16(20)22-11-23-17(21)15-7-3-13(10-19)4-8-15;/h1-2,5-6,13,15H,3-4,7-11,18-19H2;1H
InChIKeyFUPKHQJCUPTMCS-UHFFFAOYSA-N
MW356.85 g/mol
LogP1.99
Rot. Bonds6

About [4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride

[4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride (PubChem CID 45262301) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is [4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride.

Molecular Properties

Compound Name[4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride
PubChem CID45262301
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Name[4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride
SMILESCl.NCc1ccc(C(=O)OCOC(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C17H24N2O4.ClH/c18-9-12-1-5-14(6-2-12)16(20)22-11-23-17(21)15-7-3-13(10-19)4-8-15;/h1-2,5-6,13,15H,3-4,7-11,18-19H2;1H
InChIKeyFUPKHQJCUPTMCS-UHFFFAOYSA-N
XLogP1.99
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 51.99
H-Bond Donors ≤ 52
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)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride
CID 70485202
(4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 82824431
ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119297435
cyclobutyl 4-(aminomethyl)benzoate
CID 62217403
prop-2-enyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
CID 69033800
(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525224
ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate
CID 54151231
(2-chlorophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525379
cyanomethyl 4-(aminomethyl)benzoate
CID 155382796
propyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79524646
cyclopentylmethyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525664
(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
CID 71395234

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride?
The IUPAC name of [4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride (CID 45262301) is [4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride.
What is the SMILES notation for [4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride?
The canonical SMILES for [4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride is Cl.NCc1ccc(C(=O)OCOC(=O)C2CCC(CN)CC2)cc1.
What is the InChIKey of [4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride?
The InChIKey is FUPKHQJCUPTMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4.ClH/c18-9-12-1-5-14(6-2-12)16(20)22-11-23-17(21)15-7-3-13(10-19)4-8-15;/h1-2,5-6,13,15H,3-4,7-11,18-19H2;1H.
What are the key properties of [4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride?
[4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)cyclohexanecarbonyl]oxymethyl 4-(aminomethyl)benzoate;hydrochloride is sourced from PubChem (CID 45262301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).