N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C17H20BrNO2 — CID 43771911

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCOc1ccc(C(C)NC2CCCc3occc32)cc1Br
InChIInChI=1S/C17H20BrNO2/c1-11(12-6-7-17(20-2)14(18)10-12)19-15-4-3-5-16-13(15)8-9-21-16/h6-11,15,19H,3-5H2,1-2H3
InChIKeyZIYKOOFEMJPBSN-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.78
Rot. Bonds4

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 43771911) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID43771911
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCOc1ccc(C(C)NC2CCCc3occc32)cc1Br
InChIInChI=1S/C17H20BrNO2/c1-11(12-6-7-17(20-2)14(18)10-12)19-15-4-3-5-16-13(15)8-9-21-16/h6-11,15,19H,3-5H2,1-2H3
InChIKeyZIYKOOFEMJPBSN-UHFFFAOYSA-N
XLogP4.78
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-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

N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466604
N-[(1S)-1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466614
N-[1-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208303
N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43324022
N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466063
N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466136
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine
CID 65079966
2-(2-bromo-4-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)propanamide
CID 78872855
N-[(2-methoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43431605
N-[(4-methoxy-3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43435311
N-[1-(1-methylcyclopropyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43173501
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-cyclopentylethanamine
CID 81393845

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 43771911) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is COc1ccc(C(C)NC2CCCc3occc32)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is ZIYKOOFEMJPBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-11(12-6-7-17(20-2)14(18)10-12)19-15-4-3-5-16-13(15)8-9-21-16/h6-11,15,19H,3-5H2,1-2H3.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 350.26 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 43771911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).