3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine

C11H14ClNS — CID 117198579

IUPAC3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine
SMILESNCCCC1Cc2c(Cl)cccc2S1
InChIInChI=1S/C11H14ClNS/c12-10-4-1-5-11-9(10)7-8(14-11)3-2-6-13/h1,4-5,8H,2-3,6-7,13H2
InChIKeyKNRYLGMQVNXBPB-UHFFFAOYSA-N
MW227.76 g/mol
LogP3.10
Rot. Bonds3

About 3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine

3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine (PubChem CID 117198579) has the molecular formula C11H14ClNS and a molecular weight of 227.76 g/mol. Its IUPAC name is 3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine
PubChem CID117198579
Molecular FormulaC11H14ClNS
Molecular Weight227.76 g/mol
Exact Mass227.05
IUPAC Name3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine
SMILESNCCCC1Cc2c(Cl)cccc2S1
InChIInChI=1S/C11H14ClNS/c12-10-4-1-5-11-9(10)7-8(14-11)3-2-6-13/h1,4-5,8H,2-3,6-7,13H2
InChIKeyKNRYLGMQVNXBPB-UHFFFAOYSA-N
XLogP3.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine?
The IUPAC name of 3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine (CID 117198579) is 3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine.
What is the SMILES notation for 3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine?
The canonical SMILES for 3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine is NCCCC1Cc2c(Cl)cccc2S1.
What is the InChIKey of 3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine?
The InChIKey is KNRYLGMQVNXBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNS/c12-10-4-1-5-11-9(10)7-8(14-11)3-2-6-13/h1,4-5,8H,2-3,6-7,13H2.
What are the key properties of 3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine?
3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine has a molecular weight of 227.76 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine is sourced from PubChem (CID 117198579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).