3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol

C14H18ClNO2 — CID 166892730

IUPAC3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol
SMILESCNC(CO)C(C)(CCl)c1ccc2occc2c1
InChIInChI=1S/C14H18ClNO2/c1-14(9-15,13(8-17)16-2)11-3-4-12-10(7-11)5-6-18-12/h3-7,13,16-17H,8-9H2,1-2H3
InChIKeyFSASVSNGASXLAR-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.51
Rot. Bonds5

About 3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol

3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol (PubChem CID 166892730) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol
PubChem CID166892730
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol
SMILESCNC(CO)C(C)(CCl)c1ccc2occc2c1
InChIInChI=1S/C14H18ClNO2/c1-14(9-15,13(8-17)16-2)11-3-4-12-10(7-11)5-6-18-12/h3-7,13,16-17H,8-9H2,1-2H3
InChIKeyFSASVSNGASXLAR-UHFFFAOYSA-N
XLogP2.51
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol
CID 166892759
3-(1-benzofuran-6-yl)-3-methyl-2-(methylamino)butan-1-ol
CID 168924273
3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol
CID 163660314
3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol
CID 166892359
3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol
CID 163422710
2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol
CID 166892525
3-(1-benzofuran-5-yl)-4,4,4-trifluoro-N,3-dimethylbutan-2-amine
CID 166892409
3-(1-benzofuran-5-yl)-N-ethyl-3-methylhexan-2-amine
CID 166892377
3-(1-benzofuran-5-yl)-3-fluoro-N-methylpentan-2-amine
CID 163640119
2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol
CID 166892349
1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one
CID 166892596
3-(1-benzofuran-6-yl)-2-(ethylamino)butane-1,3-diol
CID 166892615

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol?
The IUPAC name of 3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol (CID 166892730) is 3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol?
The canonical SMILES for 3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol is CNC(CO)C(C)(CCl)c1ccc2occc2c1.
What is the InChIKey of 3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol?
The InChIKey is FSASVSNGASXLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-14(9-15,13(8-17)16-2)11-3-4-12-10(7-11)5-6-18-12/h3-7,13,16-17H,8-9H2,1-2H3.
What are the key properties of 3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol?
3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol has a molecular weight of 267.76 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol is sourced from PubChem (CID 166892730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).