hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride

C24H48ClNO2 — CID 11962702

IUPAChexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCC(CN)CC1.Cl
InChIInChI=1S/C24H47NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-24(26)23-18-16-22(21-25)17-19-23;/h22-23H,2-21,25H2,1H3;1H
InChIKeyVQDLZTHFZDRHQR-UHFFFAOYSA-N
MW418.11 g/mol
LogP7.20
Rot. Bonds17

About hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride

hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride (PubChem CID 11962702) has the molecular formula C24H48ClNO2 and a molecular weight of 418.11 g/mol. Its IUPAC name is hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namehexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
PubChem CID11962702
Molecular FormulaC24H48ClNO2
Molecular Weight418.11 g/mol
Exact Mass417.34
IUPAC Namehexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCC(CN)CC1.Cl
InChIInChI=1S/C24H47NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-24(26)23-18-16-22(21-25)17-19-23;/h22-23H,2-21,25H2,1H3;1H
InChIKeyVQDLZTHFZDRHQR-UHFFFAOYSA-N
XLogP7.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.11
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rac-ethyl (1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylate hydrochloride
CID 13145623
Undecyl 7-aminoheptanoate;hydrochloride
CID 46887842
Decyl 8-aminooctanoate;hydrochloride
CID 46887843
Octyl 10-aminodecanoate;hydrochloride
CID 46887844
Hexyl 12-aminododecanoate;hydrochloride
CID 46887885
1-(Ethyloxycarbonyloxy)ethyl trans-4-aminomethylcyclohexanecarboxylate hydrochloride
CID 13595953
1-(2,2-Dimethylpropanoyloxy)ethyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
CID 13595970
Ethyl 2-amino-3-cyclohexylpropanoate hydrochloride
CID 11287788
Ethyl trans-2-(4-Aminocyclohexyl)acetate Hydrochloride
CID 12603945
Ethyl 2-amino-2-cyclohexylacetate hydrochloride
CID 22492156
ethyl (2S)-2-amino-3-cyclohexylpropanoate hydrochloride
CID 67876797
[3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 11271382

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride (CID 11962702) is hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride is CCCCCCCCCCCCCCCCOC(=O)C1CCC(CN)CC1.Cl.
What is the InChIKey of hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is VQDLZTHFZDRHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-24(26)23-18-16-22(21-25)17-19-23;/h22-23H,2-21,25H2,1H3;1H.
What are the key properties of hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride?
hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 418.11 g/mol, XLogP of 7.20, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 11962702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).