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

C17H26BrNS — CID 64614754

IUPAC2-(2-bromophenyl)sulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine
SMILESCCCNC1CCC(C)(C)CC1Sc1ccccc1Br
InChIInChI=1S/C17H26BrNS/c1-4-11-19-14-9-10-17(2,3)12-16(14)20-15-8-6-5-7-13(15)18/h5-8,14,16,19H,4,9-12H2,1-3H3
InChIKeyIUVIRWZZRTWUJU-UHFFFAOYSA-N
MW356.37 g/mol
LogP5.49
Rot. Bonds5

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

2-(2-bromophenyl)sulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine (PubChem CID 64614754) has the molecular formula C17H26BrNS and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine
PubChem CID64614754
Molecular FormulaC17H26BrNS
Molecular Weight356.37 g/mol
Exact Mass355.10
IUPAC Name2-(2-bromophenyl)sulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine
SMILESCCCNC1CCC(C)(C)CC1Sc1ccccc1Br
InChIInChI=1S/C17H26BrNS/c1-4-11-19-14-9-10-17(2,3)12-16(14)20-15-8-6-5-7-13(15)18/h5-8,14,16,19H,4,9-12H2,1-3H3
InChIKeyIUVIRWZZRTWUJU-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 55.49
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-4,4-dimethyl-N-propylcyclohexan-1-amine?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine (CID 64614754) is 2-(2-bromophenyl)sulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine is CCCNC1CCC(C)(C)CC1Sc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine?
The InChIKey is IUVIRWZZRTWUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNS/c1-4-11-19-14-9-10-17(2,3)12-16(14)20-15-8-6-5-7-13(15)18/h5-8,14,16,19H,4,9-12H2,1-3H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine?
2-(2-bromophenyl)sulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine has a molecular weight of 356.37 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine is sourced from PubChem (CID 64614754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).