2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide

C14H21BrN2O3 — CID 63046345

IUPAC2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)Oc1ccc(CN)cc1Br
InChIInChI=1S/C14H21BrN2O3/c1-10(14(18)17-6-3-7-19-2)20-13-5-4-11(9-16)8-12(13)15/h4-5,8,10H,3,6-7,9,16H2,1-2H3,(H,17,18)
InChIKeyHCXPVWIFZGNLBI-UHFFFAOYSA-N
MW345.24 g/mol
LogP1.83
Rot. Bonds8

About 2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide

2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide (PubChem CID 63046345) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide
PubChem CID63046345
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)Oc1ccc(CN)cc1Br
InChIInChI=1S/C14H21BrN2O3/c1-10(14(18)17-6-3-7-19-2)20-13-5-4-11(9-16)8-12(13)15/h4-5,8,10H,3,6-7,9,16H2,1-2H3,(H,17,18)
InChIKeyHCXPVWIFZGNLBI-UHFFFAOYSA-N
XLogP1.83
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-formylphenoxy)-N-(3-methoxypropyl)propanamide
CID 60718482
2-(2-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43117125
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide
CID 63052000
2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 55163269
2-(2-bromo-4-methoxyphenoxy)-N-(2-methoxyethyl)propanamide
CID 104707490
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide
CID 43125633
2-[2-bromo-4-(hydroxymethyl)phenoxy]-N-ethylpropanamide
CID 63052140
2-(5-amino-2-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 43520147
2-[4-(aminomethyl)-2-chlorophenoxy]-N-pentylpropanamide
CID 61389141
2-(2-aminophenoxy)-N-(3-methoxypropyl)propanamide
CID 60747305
2-(4-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43083158
2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide
CID 78888648

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide?
The IUPAC name of 2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide (CID 63046345) is 2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)C(C)Oc1ccc(CN)cc1Br.
What is the InChIKey of 2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide?
The InChIKey is HCXPVWIFZGNLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-10(14(18)17-6-3-7-19-2)20-13-5-4-11(9-16)8-12(13)15/h4-5,8,10H,3,6-7,9,16H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide?
2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide has a molecular weight of 345.24 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 63046345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).