N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine

C16H17BrClNOS — CID 104545690

IUPACN-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)s1)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H17BrClNOS/c1-2-6-19-15(13-3-4-14(17)21-13)12-9-11(18)8-10-5-7-20-16(10)12/h3-4,8-9,15,19H,2,5-7H2,1H3
InChIKeyHYXSLLDAOWHDJE-UHFFFAOYSA-N
MW386.74 g/mol
LogP5.19
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine

N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine (PubChem CID 104545690) has the molecular formula C16H17BrClNOS and a molecular weight of 386.74 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
PubChem CID104545690
Molecular FormulaC16H17BrClNOS
Molecular Weight386.74 g/mol
Exact Mass384.99
IUPAC NameN-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)s1)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H17BrClNOS/c1-2-6-19-15(13-3-4-14(17)21-13)12-9-11(18)8-10-5-7-20-16(10)12/h3-4,8-9,15,19H,2,5-7H2,1H3
InChIKeyHYXSLLDAOWHDJE-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.74
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 104541898
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-phenylmethyl]propan-1-amine
CID 104545696
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 104541897
N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 104545592
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-methyl-N-propylpentan-1-amine
CID 104545712
N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 104545637
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethyl-N-propylbutan-1-amine
CID 104545740
N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
CID 114745411
N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 80532243
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(furan-3-yl)methyl]ethanamine
CID 104545649
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 63503607
N-[(5-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methyl]ethanamine
CID 114745403

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine (CID 104545690) is N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine is CCCNC(c1ccc(Br)s1)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine?
The InChIKey is HYXSLLDAOWHDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNOS/c1-2-6-19-15(13-3-4-14(17)21-13)12-9-11(18)8-10-5-7-20-16(10)12/h3-4,8-9,15,19H,2,5-7H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine?
N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine has a molecular weight of 386.74 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine is sourced from PubChem (CID 104545690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).