N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide

C14H19BrN2O3 — CID 43696967

IUPACN-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1ccc(OCCC(N)=O)cc1
InChIInChI=1S/C14H19BrN2O3/c1-9(2)13(15)14(19)17-10-3-5-11(6-4-10)20-8-7-12(16)18/h3-6,9,13H,7-8H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyOIUDJDAJSCKHBW-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.30
Rot. Bonds7

About N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide

N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide (PubChem CID 43696967) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide
PubChem CID43696967
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC NameN-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1ccc(OCCC(N)=O)cc1
InChIInChI=1S/C14H19BrN2O3/c1-9(2)13(15)14(19)17-10-3-5-11(6-4-10)20-8-7-12(16)18/h3-6,9,13H,7-8H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyOIUDJDAJSCKHBW-UHFFFAOYSA-N
XLogP2.30
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide
CID 114014328
(2R)-2-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]propanamide;hydrochloride
CID 119294951
(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide
CID 7079963
3-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]butanamide;hydrochloride
CID 119733597
N-[4-(3-amino-3-oxopropoxy)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 55847557
3-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]propanamide
CID 43700453
3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide
CID 107441432
N-[4-(3-amino-3-oxopropoxy)phenyl]-3-methyl-5-phenylpentanamide
CID 86866265
2-amino-N-(4-propoxyphenyl)propanamide
CID 62327124
3-[4-[(1S)-1-hydroxyethyl]phenoxy]propanamide
CID 78930528
(2R)-2-amino-N-[4-[2-(dimethylamino)ethoxy]phenyl]-3-methylbutanamide
CID 79013043
3-[4-(methanesulfonamido)phenoxy]propanamide
CID 61062457

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide?
The IUPAC name of N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide (CID 43696967) is N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide.
What is the SMILES notation for N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide?
The canonical SMILES for N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide is CC(C)C(Br)C(=O)Nc1ccc(OCCC(N)=O)cc1.
What is the InChIKey of N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide?
The InChIKey is OIUDJDAJSCKHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(2)13(15)14(19)17-10-3-5-11(6-4-10)20-8-7-12(16)18/h3-6,9,13H,7-8H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide?
N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide has a molecular weight of 343.22 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide is sourced from PubChem (CID 43696967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).