N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine

C13H18BrNO — CID 63045158

IUPACN-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine
SMILESC=CC(C)Oc1ccc(CNCC)cc1Br
InChIInChI=1S/C13H18BrNO/c1-4-10(3)16-13-7-6-11(8-12(13)14)9-15-5-2/h4,6-8,10,15H,1,5,9H2,2-3H3
InChIKeyZZPRWCZRQUERGO-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.51
Rot. Bonds6

About N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine

N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine (PubChem CID 63045158) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine
PubChem CID63045158
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC NameN-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine
SMILESC=CC(C)Oc1ccc(CNCC)cc1Br
InChIInChI=1S/C13H18BrNO/c1-4-10(3)16-13-7-6-11(8-12(13)14)9-15-5-2/h4,6-8,10,15H,1,5,9H2,2-3H3
InChIKeyZZPRWCZRQUERGO-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-but-3-en-2-yloxy-3-methoxyphenyl)methyl]ethanamine
CID 62388608
N-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]ethanamine
CID 63045683
N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine
CID 63047238
N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006156
N-[[3-bromo-4-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 63044994
2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 114266685
N-[(4-but-3-en-2-yloxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63058330
2-[2-bromo-4-(ethylaminomethyl)phenoxy]ethanol
CID 63044980
N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
N-[(4-but-3-en-2-yloxy-3-nitrophenyl)methyl]propan-1-amine
CID 55067763
N-[(3-bromo-4-cyclopentyloxyphenyl)methyl]ethanamine
CID 63045514
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63046886

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine (CID 63045158) is N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine is C=CC(C)Oc1ccc(CNCC)cc1Br.
What is the InChIKey of N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine?
The InChIKey is ZZPRWCZRQUERGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-4-10(3)16-13-7-6-11(8-12(13)14)9-15-5-2/h4,6-8,10,15H,1,5,9H2,2-3H3.
What are the key properties of N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine?
N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine has a molecular weight of 284.20 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine is sourced from PubChem (CID 63045158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).