1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine

C14H18ClNO3 — CID 114729832

IUPAC1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine
SMILESCCOC(OCC)C(N)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H18ClNO3/c1-3-17-14(18-4-2)13(16)12-8-9-7-10(15)5-6-11(9)19-12/h5-8,13-14H,3-4,16H2,1-2H3
InChIKeyXNIQSDHJCDHABO-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.49
Rot. Bonds6

About 1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine

1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine (PubChem CID 114729832) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine.

Molecular Properties

Compound Name1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine
PubChem CID114729832
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine
SMILESCCOC(OCC)C(N)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H18ClNO3/c1-3-17-14(18-4-2)13(16)12-8-9-7-10(15)5-6-11(9)19-12/h5-8,13-14H,3-4,16H2,1-2H3
InChIKeyXNIQSDHJCDHABO-UHFFFAOYSA-N
XLogP3.49
TPSA57.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethyl]hydrazine
CID 105246260
2,2-diethoxy-1-(5-methyl-1-benzofuran-2-yl)ethanamine
CID 114729833
1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxy-N-methylethanamine
CID 114729838
(1S)-1-(5-chloro-1-benzofuran-2-yl)propan-1-ol
CID 96826863
5-chloro-2-(1-chlorobutyl)-1-benzofuran
CID 130480572
(1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine
CID 162516854
1-(5-chloro-1-benzofuran-2-yl)butylhydrazine
CID 105202028
1-(5-chloro-1-benzofuran-2-yl)-2-propan-2-yloxyethanol
CID 105129479
2-(1-bromoethyl)-5-chloro-1-benzofuran
CID 70533490
1-(1-benzofuran-2-yl)-2-ethoxypropan-1-amine
CID 114728782
1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine
CID 79495966
[1-(5-chloro-1-benzofuran-2-yl)-2-methylpentyl]hydrazine
CID 105338554

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine?
The IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine (CID 114729832) is 1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine.
What is the SMILES notation for 1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine?
The canonical SMILES for 1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine is CCOC(OCC)C(N)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine?
The InChIKey is XNIQSDHJCDHABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-3-17-14(18-4-2)13(16)12-8-9-7-10(15)5-6-11(9)19-12/h5-8,13-14H,3-4,16H2,1-2H3.
What are the key properties of 1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine?
1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine has a molecular weight of 283.75 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine is sourced from PubChem (CID 114729832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).