N-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine

C13H18BrNO — CID 56974081

IUPACN-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine
SMILESCC(C)C=C(NOCCBr)c1ccccc1
InChIInChI=1S/C13H18BrNO/c1-11(2)10-13(15-16-9-8-14)12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3
InChIKeyZLBWDXWNCGCLLS-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.60
Rot. Bonds6

About N-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine

N-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine (PubChem CID 56974081) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine.

Molecular Properties

Compound NameN-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine
PubChem CID56974081
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC NameN-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine
SMILESCC(C)C=C(NOCCBr)c1ccccc1
InChIInChI=1S/C13H18BrNO/c1-11(2)10-13(15-16-9-8-14)12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3
InChIKeyZLBWDXWNCGCLLS-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine 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

Benzyl(2-methylpropoxy)amine hydrochloride
CID 121552992
Phenyloxazine
CID 53643691
N-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine
CID 57042642
1-(2,4-difluorophenyl)-N-methoxyethenamine
CID 57050334
1-(3,4-difluorophenyl)-N-methoxyethenamine
CID 57058181
1-(2-fluorophenyl)-N-methoxyethenamine
CID 57082075
N-(2-bromoethoxy)-1,2-bis(4-fluorophenyl)ethenamine
CID 57110229
1-(2,5-difluorophenyl)-N-methoxyethenamine
CID 57227492
1-(4-fluorophenyl)-N-methoxyprop-1-en-1-amine
CID 57266923
1-(4-fluorophenyl)-N-methoxypent-1-en-1-amine
CID 57284314
3,3,3-trifluoro-N-methoxy-1-phenylprop-1-en-1-amine
CID 57310683
1-(4-fluorophenyl)-N-methoxyethenamine
CID 90882872

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine?
The IUPAC name of N-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine (CID 56974081) is N-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine.
What is the SMILES notation for N-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine?
The canonical SMILES for N-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine is CC(C)C=C(NOCCBr)c1ccccc1.
What is the InChIKey of N-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine?
The InChIKey is ZLBWDXWNCGCLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-11(2)10-13(15-16-9-8-14)12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3.
What are the key properties of N-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine?
N-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine has a molecular weight of 284.20 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethoxy)-3-methyl-1-phenylbut-1-en-1-amine is sourced from PubChem (CID 56974081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).