4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride

C12H18BrClN2O2 — CID 119301997

IUPAC4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
SMILESCl.NCCCC(=O)NCCOc1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O2.ClH/c13-10-3-1-4-11(9-10)17-8-7-15-12(16)5-2-6-14;/h1,3-4,9H,2,5-8,14H2,(H,15,16);1H
InChIKeyYVZYKQCWPXXIPJ-UHFFFAOYSA-N
MW337.65 g/mol
LogP2.10
Rot. Bonds7

About 4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride

4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride (PubChem CID 119301997) has the molecular formula C12H18BrClN2O2 and a molecular weight of 337.65 g/mol. Its IUPAC name is 4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
PubChem CID119301997
Molecular FormulaC12H18BrClN2O2
Molecular Weight337.65 g/mol
Exact Mass336.02
IUPAC Name4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
SMILESCl.NCCCC(=O)NCCOc1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O2.ClH/c13-10-3-1-4-11(9-10)17-8-7-15-12(16)5-2-6-14;/h1,3-4,9H,2,5-8,14H2,(H,15,16);1H
InChIKeyYVZYKQCWPXXIPJ-UHFFFAOYSA-N
XLogP2.10
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.65
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119746365
4-amino-N-[2-(3-chlorophenoxy)ethyl]butanamide;hydrochloride
CID 119295708
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride
CID 119320552
N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide
CID 119548665
N-(3-aminopropyl)-4-(3-fluorophenoxy)butanamide;hydrochloride
CID 119408050
7-amino-N-[2-(4-bromophenoxy)ethyl]heptanamide
CID 119757498
N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923572
4-amino-N-[2-(4-chlorophenoxy)ethyl]butanamide;hydrochloride
CID 119271547
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
4-bromo-N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]benzamide
CID 60549507
4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide
CID 120590045

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride?
The IUPAC name of 4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride (CID 119301997) is 4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride?
The canonical SMILES for 4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride is Cl.NCCCC(=O)NCCOc1cccc(Br)c1.
What is the InChIKey of 4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride?
The InChIKey is YVZYKQCWPXXIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2.ClH/c13-10-3-1-4-11(9-10)17-8-7-15-12(16)5-2-6-14;/h1,3-4,9H,2,5-8,14H2,(H,15,16);1H.
What are the key properties of 4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride?
4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride has a molecular weight of 337.65 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119301997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).