N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine

C17H19BrClNS — CID 106042532

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine
SMILESCC1(C)Cc2ccc(Cl)cc2C1NCCc1ccc(Br)s1
InChIInChI=1S/C17H19BrClNS/c1-17(2)10-11-3-4-12(19)9-14(11)16(17)20-8-7-13-5-6-15(18)21-13/h3-6,9,16,20H,7-8,10H2,1-2H3
InChIKeyRQGVYKYWKPGPRM-UHFFFAOYSA-N
MW384.77 g/mol
LogP5.62
Rot. Bonds4

About N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine

N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine (PubChem CID 106042532) has the molecular formula C17H19BrClNS and a molecular weight of 384.77 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine
PubChem CID106042532
Molecular FormulaC17H19BrClNS
Molecular Weight384.77 g/mol
Exact Mass383.01
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine
SMILESCC1(C)Cc2ccc(Cl)cc2C1NCCc1ccc(Br)s1
InChIInChI=1S/C17H19BrClNS/c1-17(2)10-11-3-4-12(19)9-14(11)16(17)20-8-7-13-5-6-15(18)21-13/h3-6,9,16,20H,7-8,10H2,1-2H3
InChIKeyRQGVYKYWKPGPRM-UHFFFAOYSA-N
XLogP5.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.77
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine (CID 106042532) is N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine is CC1(C)Cc2ccc(Cl)cc2C1NCCc1ccc(Br)s1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine?
The InChIKey is RQGVYKYWKPGPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNS/c1-17(2)10-11-3-4-12(19)9-14(11)16(17)20-8-7-13-5-6-15(18)21-13/h3-6,9,16,20H,7-8,10H2,1-2H3.
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine?
N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine has a molecular weight of 384.77 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2,2-dimethyl-1,3-dihydroinden-1-amine is sourced from PubChem (CID 106042532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).