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

C16H23Cl2NO — CID 107155602

IUPAC2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine
SMILESCC(C)(C)CC(Cl)CNCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H23Cl2NO/c1-16(2,3)8-14(18)10-19-9-12-7-13(17)6-11-4-5-20-15(11)12/h6-7,14,19H,4-5,8-10H2,1-3H3
InChIKeyTWGKERDNYOFYFI-UHFFFAOYSA-N
MW316.27 g/mol
LogP4.41
Rot. Bonds5

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

2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine (PubChem CID 107155602) has the molecular formula C16H23Cl2NO and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine
PubChem CID107155602
Molecular FormulaC16H23Cl2NO
Molecular Weight316.27 g/mol
Exact Mass315.12
IUPAC Name2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine
SMILESCC(C)(C)CC(Cl)CNCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H23Cl2NO/c1-16(2,3)8-14(18)10-19-9-12-7-13(17)6-11-4-5-20-15(11)12/h6-7,14,19H,4-5,8-10H2,1-3H3
InChIKeyTWGKERDNYOFYFI-UHFFFAOYSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine with MolForge

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Related Compounds

3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine
CID 106242783
2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073245
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113381750
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 113381738
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol
CID 104628122
7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543990
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852664
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 114982869
5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,3,3-trimethylpentan-1-amine
CID 104544518
4-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962419
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 102673217

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine?
The IUPAC name of 2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine (CID 107155602) is 2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine.
What is the SMILES notation for 2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine?
The canonical SMILES for 2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine is CC(C)(C)CC(Cl)CNCc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine?
The InChIKey is TWGKERDNYOFYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO/c1-16(2,3)8-14(18)10-19-9-12-7-13(17)6-11-4-5-20-15(11)12/h6-7,14,19H,4-5,8-10H2,1-3H3.
What are the key properties of 2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine?
2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine has a molecular weight of 316.27 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine is sourced from PubChem (CID 107155602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).