6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine

C18H22ClNS — CID 83066115

IUPAC6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine
SMILESCc1cc(CNC2c3cc(Cl)ccc3CC2(C)C)sc1C
InChIInChI=1S/C18H22ClNS/c1-11-7-15(21-12(11)2)10-20-17-16-8-14(19)6-5-13(16)9-18(17,3)4/h5-8,17,20H,9-10H2,1-4H3
InChIKeyMJFUIFPIPHDGIQ-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.43
Rot. Bonds3

About 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine

6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine (PubChem CID 83066115) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine.

Molecular Properties

Compound Name6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine
PubChem CID83066115
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC Name6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine
SMILESCc1cc(CNC2c3cc(Cl)ccc3CC2(C)C)sc1C
InChIInChI=1S/C18H22ClNS/c1-11-7-15(21-12(11)2)10-20-17-16-8-14(19)6-5-13(16)9-18(17,3)4/h5-8,17,20H,9-10H2,1-4H3
InChIKeyMJFUIFPIPHDGIQ-UHFFFAOYSA-N
XLogP5.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine?
The IUPAC name of 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine (CID 83066115) is 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine.
What is the SMILES notation for 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine?
The canonical SMILES for 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine is Cc1cc(CNC2c3cc(Cl)ccc3CC2(C)C)sc1C.
What is the InChIKey of 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine?
The InChIKey is MJFUIFPIPHDGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-11-7-15(21-12(11)2)10-20-17-16-8-14(19)6-5-13(16)9-18(17,3)4/h5-8,17,20H,9-10H2,1-4H3.
What are the key properties of 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine?
6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine has a molecular weight of 319.90 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine is sourced from PubChem (CID 83066115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).