4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide

C17H25BrN2O3 — CID 120935339

IUPAC4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide
SMILESCCN(CCOc1ccc(Br)cc1)C(=O)C1(CN)CCOCC1
InChIInChI=1S/C17H25BrN2O3/c1-2-20(9-12-23-15-5-3-14(18)4-6-15)16(21)17(13-19)7-10-22-11-8-17/h3-6H,2,7-13,19H2,1H3
InChIKeyCXWGSMXYHPFDAK-UHFFFAOYSA-N
MW385.30 g/mol
LogP2.43
Rot. Bonds7

About 4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide

4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide (PubChem CID 120935339) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide
PubChem CID120935339
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Name4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide
SMILESCCN(CCOc1ccc(Br)cc1)C(=O)C1(CN)CCOCC1
InChIInChI=1S/C17H25BrN2O3/c1-2-20(9-12-23-15-5-3-14(18)4-6-15)16(21)17(13-19)7-10-22-11-8-17/h3-6H,2,7-13,19H2,1H3
InChIKeyCXWGSMXYHPFDAK-UHFFFAOYSA-N
XLogP2.43
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[2-(4-bromophenoxy)ethyl]-N-ethylpropanamide
CID 119336178
4-(aminomethyl)-N-[2-(4-chlorophenoxy)ethyl]-N-methyloxane-4-carboxamide;hydrochloride
CID 120918678
4-(aminomethyl)-N-[2-(4-fluorophenoxy)ethyl]-N-methyloxane-4-carboxamide
CID 120920103
4-(aminomethyl)-N,N-bis(2-methoxyethyl)oxane-4-carboxamide;hydrochloride
CID 120917290
4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]-N-methyloxane-4-carboxamide;hydrochloride
CID 120930723
[4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone
CID 116603107
4-amino-N-[2-(4-bromophenoxy)ethyl]-N-ethylpentanamide
CID 120563461
4-(aminomethyl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyloxane-4-carboxamide
CID 120931177
4-(aminomethyl)-N-(cyclopropylmethyl)-N-ethyloxane-4-carboxamide
CID 63956780
1-(aminomethyl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylcyclopropane-1-carboxamide
CID 115452729
1-amino-N-[2-(4-bromophenoxy)ethyl]-N-methylcyclopentane-1-carboxamide
CID 60937922
4-(aminomethyl)-N-[(2-chlorophenyl)methyl]-N-ethyloxane-4-carboxamide;hydrochloride
CID 120924213

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide (CID 120935339) is 4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide is CCN(CCOc1ccc(Br)cc1)C(=O)C1(CN)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide?
The InChIKey is CXWGSMXYHPFDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3/c1-2-20(9-12-23-15-5-3-14(18)4-6-15)16(21)17(13-19)7-10-22-11-8-17/h3-6H,2,7-13,19H2,1H3.
What are the key properties of 4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide?
4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide has a molecular weight of 385.30 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide is sourced from PubChem (CID 120935339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).