3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine

C14H19Cl2NO2 — CID 106242783

IUPAC3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C14H19Cl2NO2/c1-18-9-12(15)2-4-17-8-11-7-13(16)6-10-3-5-19-14(10)11/h6-7,12,17H,2-5,8-9H2,1H3
InChIKeyDFRKTJZLGIJSLU-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.01
Rot. Bonds7

About 3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine

3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine (PubChem CID 106242783) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine
PubChem CID106242783
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Name3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C14H19Cl2NO2/c1-18-9-12(15)2-4-17-8-11-7-13(16)6-10-3-5-19-14(10)11/h6-7,12,17H,2-5,8-9H2,1H3
InChIKeyDFRKTJZLGIJSLU-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-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

2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine
CID 107155602
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114162976
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113381750
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-(2-methoxyethoxy)butan-2-ol
CID 102927503
2-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 106047182
5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran
CID 113403748
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 114982869
2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073245
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-propoxypropan-2-ol
CID 113403524
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine
CID 106230137

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine?
The IUPAC name of 3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine (CID 106242783) is 3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine.
What is the SMILES notation for 3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine?
The canonical SMILES for 3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine is COCC(Cl)CCNCc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine?
The InChIKey is DFRKTJZLGIJSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c1-18-9-12(15)2-4-17-8-11-7-13(16)6-10-3-5-19-14(10)11/h6-7,12,17H,2-5,8-9H2,1H3.
What are the key properties of 3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine?
3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine has a molecular weight of 304.22 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine is sourced from PubChem (CID 106242783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).