N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide

C13H19BrN2O2 — CID 119497012

IUPACN-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Br)cc1CC(=O)NCCC(C)N
InChIInChI=1S/C13H19BrN2O2/c1-9(15)5-6-16-13(17)8-10-7-11(14)3-4-12(10)18-2/h3-4,7,9H,5-6,8,15H2,1-2H3,(H,16,17)
InChIKeyWHHCWPDDAIWJLB-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.85
Rot. Bonds6

About N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide

N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide (PubChem CID 119497012) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide
PubChem CID119497012
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC NameN-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Br)cc1CC(=O)NCCC(C)N
InChIInChI=1S/C13H19BrN2O2/c1-9(15)5-6-16-13(17)8-10-7-11(14)3-4-12(10)18-2/h3-4,7,9H,5-6,8,15H2,1-2H3,(H,16,17)
InChIKeyWHHCWPDDAIWJLB-UHFFFAOYSA-N
XLogP1.85
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[2-(5-bromo-2-methoxyphenyl)ethyl]pentanamide
CID 115156776
N-(3-aminobutyl)-2-(2-methoxyphenyl)acetamide;hydrochloride
CID 75369473
3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119177169
2-(5-bromo-2-methoxyphenyl)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119506812
5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 119234651
(2R)-4-(5-bromo-2-methoxyphenyl)butan-2-amine
CID 94231283
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-methylbutyl)acetamide
CID 8810478
2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241942
(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119244111
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one
CID 116567439
2-(5-chloro-2-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 110767257

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide?
The IUPAC name of N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide (CID 119497012) is N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide.
What is the SMILES notation for N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide?
The canonical SMILES for N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide is COc1ccc(Br)cc1CC(=O)NCCC(C)N.
What is the InChIKey of N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide?
The InChIKey is WHHCWPDDAIWJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-9(15)5-6-16-13(17)8-10-7-11(14)3-4-12(10)18-2/h3-4,7,9H,5-6,8,15H2,1-2H3,(H,16,17).
What are the key properties of N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide?
N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide has a molecular weight of 315.21 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide is sourced from PubChem (CID 119497012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).