N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine

C15H16ClNOS — CID 66391231

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine
SMILESClc1ccc2c(c1)CC(CNCCc1ccsc1)O2
InChIInChI=1S/C15H16ClNOS/c16-13-1-2-15-12(7-13)8-14(18-15)9-17-5-3-11-4-6-19-10-11/h1-2,4,6-7,10,14,17H,3,5,8-9H2
InChIKeyIZBFFJINSKAWBI-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.54
Rot. Bonds5

About N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine (PubChem CID 66391231) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine
PubChem CID66391231
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine
SMILESClc1ccc2c(c1)CC(CNCCc1ccsc1)O2
InChIInChI=1S/C15H16ClNOS/c16-13-1-2-15-12(7-13)8-14(18-15)9-17-5-3-11-4-6-19-10-11/h1-2,4,6-7,10,14,17H,3,5,8-9H2
InChIKeyIZBFFJINSKAWBI-UHFFFAOYSA-N
XLogP3.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80689712
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-chlorophenyl)methyl]methanamine
CID 66391607
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417172
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-fluorophenyl)ethanamine
CID 66365064
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 66393777
N-[(5-bromothiophen-2-yl)methyl]-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 66394141
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propoxypropan-1-amine
CID 82943812
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 66391246
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline
CID 66391403
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-phenylethanamine
CID 66360372
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466476
4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381124

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine (CID 66391231) is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine is Clc1ccc2c(c1)CC(CNCCc1ccsc1)O2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine?
The InChIKey is IZBFFJINSKAWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c16-13-1-2-15-12(7-13)8-14(18-15)9-17-5-3-11-4-6-19-10-11/h1-2,4,6-7,10,14,17H,3,5,8-9H2.
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine?
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine has a molecular weight of 293.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 66391231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).