4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride

C15H21Cl2FN2O2 — CID 120927321

IUPAC4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride
SMILESCC(NC(=O)C1(CN)CCOCC1)c1ccc(F)c(Cl)c1.Cl
InChIInChI=1S/C15H20ClFN2O2.ClH/c1-10(11-2-3-13(17)12(16)8-11)19-14(20)15(9-18)4-6-21-7-5-15;/h2-3,8,10H,4-7,9,18H2,1H3,(H,19,20);1H
InChIKeyQWKDKSYMJGXXRR-UHFFFAOYSA-N
MW351.25 g/mol
LogP2.83
Rot. Bonds4

About 4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120927321) has the molecular formula C15H21Cl2FN2O2 and a molecular weight of 351.25 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride
PubChem CID120927321
Molecular FormulaC15H21Cl2FN2O2
Molecular Weight351.25 g/mol
Exact Mass350.10
IUPAC Name4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride
SMILESCC(NC(=O)C1(CN)CCOCC1)c1ccc(F)c(Cl)c1.Cl
InChIInChI=1S/C15H20ClFN2O2.ClH/c1-10(11-2-3-13(17)12(16)8-11)19-14(20)15(9-18)4-6-21-7-5-15;/h2-3,8,10H,4-7,9,18H2,1H3,(H,19,20);1H
InChIKeyQWKDKSYMJGXXRR-UHFFFAOYSA-N
XLogP2.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;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

4-(aminomethyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]oxane-4-carboxamide
CID 115439757
4-(aminomethyl)-N-(1-naphthalen-2-ylethyl)oxane-4-carboxamide;hydrochloride
CID 120918944
4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide
CID 120931700
4-(aminomethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carboxamide
CID 120919609
4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120921735
4-(aminomethyl)-N-[1-(2-chlorophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120918857
4-(aminomethyl)-N-[(1R)-1-(3-methylphenyl)ethyl]oxane-4-carboxamide
CID 115439767
4-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 115439766
1-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119685506
4-(aminomethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120923965
4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide
CID 115439059
1-(aminomethyl)-N-[(1S)-1-(3-chlorophenyl)ethyl]cyclopropane-1-carboxamide
CID 113313018

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride (CID 120927321) is 4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride is CC(NC(=O)C1(CN)CCOCC1)c1ccc(F)c(Cl)c1.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is QWKDKSYMJGXXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2.ClH/c1-10(11-2-3-13(17)12(16)8-11)19-14(20)15(9-18)4-6-21-7-5-15;/h2-3,8,10H,4-7,9,18H2,1H3,(H,19,20);1H.
What are the key properties of 4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 351.25 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120927321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).