3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol

C16H24ClNO2 — CID 104628122

IUPAC3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H24ClNO2/c1-16(2,3)14(4-6-19)18-10-12-9-13(17)8-11-5-7-20-15(11)12/h8-9,14,18-19H,4-7,10H2,1-3H3
InChIKeyJJJZUFRTMQEPIQ-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.16
Rot. Bonds5

About 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol

3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol (PubChem CID 104628122) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol
PubChem CID104628122
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H24ClNO2/c1-16(2,3)14(4-6-19)18-10-12-9-13(17)8-11-5-7-20-15(11)12/h8-9,14,18-19H,4-7,10H2,1-3H3
InChIKeyJJJZUFRTMQEPIQ-UHFFFAOYSA-N
XLogP3.16
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 114982869
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 113381738
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852664
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine
CID 106230137
5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,3,3-trimethylpentan-1-amine
CID 104544518
2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine
CID 107155602
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,3,3-trimethylbutan-2-ol
CID 113403469
3-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 105031458
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-2-amine
CID 113403546
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-en-1-ol
CID 102641806
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554886
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methoxy-3-methylpentan-2-amine
CID 116758088

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol (CID 104628122) is 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol is CC(C)(C)C(CCO)NCc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol?
The InChIKey is JJJZUFRTMQEPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-16(2,3)14(4-6-19)18-10-12-9-13(17)8-11-5-7-20-15(11)12/h8-9,14,18-19H,4-7,10H2,1-3H3.
What are the key properties of 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol?
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol has a molecular weight of 297.83 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 104628122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).