2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine

C18H20BrNS — CID 115420456

IUPAC2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCNC1c2ccccc2C(C)CC1Sc1ccccc1Br
InChIInChI=1S/C18H20BrNS/c1-12-11-17(21-16-10-6-5-9-15(16)19)18(20-2)14-8-4-3-7-13(12)14/h3-10,12,17-18,20H,11H2,1-2H3
InChIKeyLHHIIAMWDRJRNE-UHFFFAOYSA-N
MW362.34 g/mol
LogP5.38
Rot. Bonds3

About 2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine

2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 115420456) has the molecular formula C18H20BrNS and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID115420456
Molecular FormulaC18H20BrNS
Molecular Weight362.34 g/mol
Exact Mass361.05
IUPAC Name2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCNC1c2ccccc2C(C)CC1Sc1ccccc1Br
InChIInChI=1S/C18H20BrNS/c1-12-11-17(21-16-10-6-5-9-15(16)19)18(20-2)14-8-4-3-7-13(12)14/h3-10,12,17-18,20H,11H2,1-2H3
InChIKeyLHHIIAMWDRJRNE-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.34
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 115420456) is 2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine is CNC1c2ccccc2C(C)CC1Sc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is LHHIIAMWDRJRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNS/c1-12-11-17(21-16-10-6-5-9-15(16)19)18(20-2)14-8-4-3-7-13(12)14/h3-10,12,17-18,20H,11H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine?
2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 362.34 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 115420456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).