1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol

C14H18ClNO2 — CID 163780853

IUPAC1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol
SMILESCCNC(CCCl)C(O)c1ccc2ccoc2c1
InChIInChI=1S/C14H18ClNO2/c1-2-16-12(5-7-15)14(17)11-4-3-10-6-8-18-13(10)9-11/h3-4,6,8-9,12,14,16-17H,2,5,7H2,1H3
InChIKeyMOLRMWUZYNLWJB-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.07
Rot. Bonds6

About 1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol

1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol (PubChem CID 163780853) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol.

Molecular Properties

Compound Name1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol
PubChem CID163780853
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol
SMILESCCNC(CCCl)C(O)c1ccc2ccoc2c1
InChIInChI=1S/C14H18ClNO2/c1-2-16-12(5-7-15)14(17)11-4-3-10-6-8-18-13(10)9-11/h3-4,6,8-9,12,14,16-17H,2,5,7H2,1H3
InChIKeyMOLRMWUZYNLWJB-UHFFFAOYSA-N
XLogP3.07
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol?
The IUPAC name of 1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol (CID 163780853) is 1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol.
What is the SMILES notation for 1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol?
The canonical SMILES for 1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol is CCNC(CCCl)C(O)c1ccc2ccoc2c1.
What is the InChIKey of 1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol?
The InChIKey is MOLRMWUZYNLWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-2-16-12(5-7-15)14(17)11-4-3-10-6-8-18-13(10)9-11/h3-4,6,8-9,12,14,16-17H,2,5,7H2,1H3.
What are the key properties of 1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol?
1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol has a molecular weight of 267.76 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol is sourced from PubChem (CID 163780853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).