2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide

C15H23BrN2O3 — CID 43622242

IUPAC2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)Oc1c(Br)cc(CN)cc1OC
InChIInChI=1S/C15H23BrN2O3/c1-4-5-6-18-15(19)10(2)21-14-12(16)7-11(9-17)8-13(14)20-3/h7-8,10H,4-6,9,17H2,1-3H3,(H,18,19)
InChIKeyNTUVGMFDWITTES-UHFFFAOYSA-N
MW359.26 g/mol
LogP2.60
Rot. Bonds8

About 2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide

2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide (PubChem CID 43622242) has the molecular formula C15H23BrN2O3 and a molecular weight of 359.26 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide
PubChem CID43622242
Molecular FormulaC15H23BrN2O3
Molecular Weight359.26 g/mol
Exact Mass358.09
IUPAC Name2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)Oc1c(Br)cc(CN)cc1OC
InChIInChI=1S/C15H23BrN2O3/c1-4-5-6-18-15(19)10(2)21-14-12(16)7-11(9-17)8-13(14)20-3/h7-8,10H,4-6,9,17H2,1-3H3,(H,18,19)
InChIKeyNTUVGMFDWITTES-UHFFFAOYSA-N
XLogP2.60
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 52.60
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-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide
CID 43622626
2-[4-(aminomethyl)-2,6-dimethylphenoxy]-N-pentylpropanamide
CID 43122445
2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide
CID 60906103
2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide
CID 107741383
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]propanamide
CID 43622339
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide
CID 63052000
2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide
CID 107741417
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 60890045
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide
CID 107738922
2-[2-(2-aminoethyl)-6-methoxyphenoxy]-N-butylpropanamide
CID 60904970
2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide
CID 63046345
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide?
The IUPAC name of 2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide (CID 43622242) is 2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide.
What is the SMILES notation for 2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide?
The canonical SMILES for 2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide is CCCCNC(=O)C(C)Oc1c(Br)cc(CN)cc1OC.
What is the InChIKey of 2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide?
The InChIKey is NTUVGMFDWITTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3/c1-4-5-6-18-15(19)10(2)21-14-12(16)7-11(9-17)8-13(14)20-3/h7-8,10H,4-6,9,17H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide?
2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide has a molecular weight of 359.26 g/mol, XLogP of 2.60, 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-bromo-6-methoxyphenoxy]-N-butylpropanamide is sourced from PubChem (CID 43622242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).