2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide

C15H22Br2N2O2 — CID 107741417

IUPAC2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)Oc1c(Br)cc(CN)cc1Br
InChIInChI=1S/C15H22Br2N2O2/c1-4-11(5-2)19-15(20)9(3)21-14-12(16)6-10(8-18)7-13(14)17/h6-7,9,11H,4-5,8,18H2,1-3H3,(H,19,20)
InChIKeyMIRUHSWLFCHKIS-UHFFFAOYSA-N
MW422.16 g/mol
LogP3.74
Rot. Bonds7

About 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide

2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide (PubChem CID 107741417) has the molecular formula C15H22Br2N2O2 and a molecular weight of 422.16 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide
PubChem CID107741417
Molecular FormulaC15H22Br2N2O2
Molecular Weight422.16 g/mol
Exact Mass420.00
IUPAC Name2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)Oc1c(Br)cc(CN)cc1Br
InChIInChI=1S/C15H22Br2N2O2/c1-4-11(5-2)19-15(20)9(3)21-14-12(16)6-10(8-18)7-13(14)17/h6-7,9,11H,4-5,8,18H2,1-3H3,(H,19,20)
InChIKeyMIRUHSWLFCHKIS-UHFFFAOYSA-N
XLogP3.74
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.16
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-aminoethyl)-2,6-dibromophenoxy]-N-propan-2-ylpropanamide
CID 107739613
2-[5-(aminomethyl)-2-methoxyphenoxy]-N-pentan-3-ylpropanamide
CID 43122490
2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 107741750
2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide
CID 63045151
2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide
CID 43622242
(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine
CID 107741402
2-[2-(aminomethyl)-6-methoxyphenoxy]-N-pentan-3-ylpropanamide
CID 43471427
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide
CID 107738922
2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide
CID 83136097
2-[4-(aminomethyl)-2,6-dimethylphenoxy]-N-ethylpropanamide
CID 43122441
N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide
CID 107741741
2-[4-(2-aminoethyl)-2,6-dibromophenoxy]-N-(2-methoxyethyl)propanamide
CID 107739572

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide?
The IUPAC name of 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide (CID 107741417) is 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide.
What is the SMILES notation for 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide?
The canonical SMILES for 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide is CCC(CC)NC(=O)C(C)Oc1c(Br)cc(CN)cc1Br.
What is the InChIKey of 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide?
The InChIKey is MIRUHSWLFCHKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2N2O2/c1-4-11(5-2)19-15(20)9(3)21-14-12(16)6-10(8-18)7-13(14)17/h6-7,9,11H,4-5,8,18H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide?
2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide has a molecular weight of 422.16 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide is sourced from PubChem (CID 107741417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).