N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine

C16H20ClNO2S — CID 114730026

IUPACN-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2cc(Cl)ccc2o1)C1CSCCO1
InChIInChI=1S/C16H20ClNO2S/c1-2-5-18-16(15-10-21-7-6-19-15)14-9-11-8-12(17)3-4-13(11)20-14/h3-4,8-9,15-16,18H,2,5-7,10H2,1H3
InChIKeyVDBNLPLHGCFXKJ-UHFFFAOYSA-N
MW325.86 g/mol
LogP4.26
Rot. Bonds5

About N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine

N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine (PubChem CID 114730026) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
PubChem CID114730026
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC NameN-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2cc(Cl)ccc2o1)C1CSCCO1
InChIInChI=1S/C16H20ClNO2S/c1-2-5-18-16(15-10-21-7-6-19-15)14-9-11-8-12(17)3-4-13(11)20-14/h3-4,8-9,15-16,18H,2,5-7,10H2,1H3
InChIKeyVDBNLPLHGCFXKJ-UHFFFAOYSA-N
XLogP4.26
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 105045384
1-(1-benzofuran-2-yl)-N-methyl-1-(1,4-oxathian-2-yl)methanamine
CID 114730013
N-[(5-chloro-1-benzofuran-2-yl)-(5-methyloxolan-2-yl)methyl]ethanamine
CID 105045843
1-(5-chloro-1-benzofuran-2-yl)-2-cyclopropyl-N-propylpropan-1-amine
CID 105045970
N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 105044189
N-[(4-fluoro-2-methylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 79963662
N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 106881806
1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 114729092
N-[(5-chloro-1-benzofuran-2-yl)-(3-methyloxolan-2-yl)methyl]ethanamine
CID 105045848
N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 79968791
1-(5-chloro-1-benzofuran-2-yl)-3-methyl-N-propylpentan-1-amine
CID 105045883
N-[(5-chloro-1-benzofuran-2-yl)-(1-methylcyclopentyl)methyl]propan-1-amine
CID 105045894

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine (CID 114730026) is N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine is CCCNC(c1cc2cc(Cl)ccc2o1)C1CSCCO1.
What is the InChIKey of N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine?
The InChIKey is VDBNLPLHGCFXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c1-2-5-18-16(15-10-21-7-6-19-15)14-9-11-8-12(17)3-4-13(11)20-14/h3-4,8-9,15-16,18H,2,5-7,10H2,1H3.
What are the key properties of N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine?
N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine has a molecular weight of 325.86 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 114730026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).