4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride

C16H24BrClN2O2 — CID 120930723

IUPAC4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride
SMILESCN(CCc1ccc(Br)cc1)C(=O)C1(CN)CCOCC1.Cl
InChIInChI=1S/C16H23BrN2O2.ClH/c1-19(9-6-13-2-4-14(17)5-3-13)15(20)16(12-18)7-10-21-11-8-16;/h2-5H,6-12,18H2,1H3;1H
InChIKeyPCEYVPAOPGLQLS-UHFFFAOYSA-N
MW391.74 g/mol
LogP2.63
Rot. Bonds5

About 4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride (PubChem CID 120930723) has the molecular formula C16H24BrClN2O2 and a molecular weight of 391.74 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride
PubChem CID120930723
Molecular FormulaC16H24BrClN2O2
Molecular Weight391.74 g/mol
Exact Mass390.07
IUPAC Name4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride
SMILESCN(CCc1ccc(Br)cc1)C(=O)C1(CN)CCOCC1.Cl
InChIInChI=1S/C16H23BrN2O2.ClH/c1-19(9-6-13-2-4-14(17)5-3-13)15(20)16(12-18)7-10-21-11-8-16;/h2-5H,6-12,18H2,1H3;1H
InChIKeyPCEYVPAOPGLQLS-UHFFFAOYSA-N
XLogP2.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-[2-(4-fluorophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride
CID 120926400
4-(aminomethyl)-N-[2-(4-fluorophenyl)ethyl]-N-methyloxane-4-carboxamide
CID 120926401
4-(aminomethyl)-N-methyl-N-[(4-methylphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120918448
4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120922301
3-(aminomethyl)-N-[2-(4-fluorophenyl)ethyl]-N-methyloxetane-3-carboxamide
CID 115185772
4-(aminomethyl)-N-[2-(4-chlorophenoxy)ethyl]-N-methyloxane-4-carboxamide;hydrochloride
CID 120918678
4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide
CID 120935339
1-(aminomethyl)-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylcyclopropane-1-carboxamide
CID 115182798
1-(aminomethyl)-N-[(4-bromophenyl)methyl]-N,4-dimethylcyclohexane-1-carboxamide
CID 115441678
4-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-methyloxane-4-carboxamide;hydrochloride
CID 120918657
4-(aminomethyl)-N-[2-(4-fluorophenoxy)ethyl]-N-methyloxane-4-carboxamide
CID 120920103
4-(aminomethyl)-N-methyl-N-phenyloxane-4-carboxamide;hydrochloride
CID 120916942

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride (CID 120930723) is 4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride is CN(CCc1ccc(Br)cc1)C(=O)C1(CN)CCOCC1.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride?
The InChIKey is PCEYVPAOPGLQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2.ClH/c1-19(9-6-13-2-4-14(17)5-3-13)15(20)16(12-18)7-10-21-11-8-16;/h2-5H,6-12,18H2,1H3;1H.
What are the key properties of 4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride has a molecular weight of 391.74 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120930723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).