3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine

C15H20ClNO — CID 114735577

IUPAC3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C15H20ClNO/c1-3-7-17-8-6-11(2)15-10-12-9-13(16)4-5-14(12)18-15/h4-5,9-11,17H,3,6-8H2,1-2H3
InChIKeyOFCROTRFGDGERD-UHFFFAOYSA-N
MW265.78 g/mol
LogP4.58
Rot. Bonds6

About 3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine

3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine (PubChem CID 114735577) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine
PubChem CID114735577
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C15H20ClNO/c1-3-7-17-8-6-11(2)15-10-12-9-13(16)4-5-14(12)18-15/h4-5,9-11,17H,3,6-8H2,1-2H3
InChIKeyOFCROTRFGDGERD-UHFFFAOYSA-N
XLogP4.58
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-fluoro-1-benzofuran-2-yl)-N-propylbutan-1-amine
CID 114735578
[1-(5-chloro-1-benzofuran-2-yl)-2-methylpentyl]hydrazine
CID 105338554
5-chloro-2-(1-chlorobutyl)-1-benzofuran
CID 130480572
4-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-2-amine
CID 114733353
1-(5-chloro-1-benzofuran-2-yl)-3-methyl-N-propylpentan-1-amine
CID 105045883
1-(5-chloro-1-benzofuran-2-yl)butylhydrazine
CID 105202028
1-(5-chloro-1-benzofuran-2-yl)-2-cyclopropyl-N-propylpropan-1-amine
CID 105045970
1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine
CID 105185639
1-(5-chloro-1-benzofuran-2-yl)-N-propylhexan-3-amine
CID 114733405
3-(3-chlorophenyl)-N-propylbutan-1-amine
CID 81019397
2-(1-bromoethyl)-5-chloro-1-benzofuran
CID 70533490
(1S)-1-(5-chloro-1-benzofuran-2-yl)propan-1-ol
CID 96826863

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine (CID 114735577) is 3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine is CCCNCCC(C)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine?
The InChIKey is OFCROTRFGDGERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-3-7-17-8-6-11(2)15-10-12-9-13(16)4-5-14(12)18-15/h4-5,9-11,17H,3,6-8H2,1-2H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine?
3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine has a molecular weight of 265.78 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 114735577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).