2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline

C14H20BrNS — CID 114048829

IUPAC2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline
SMILESCC1CCCC(SCc2cccc(N)c2Br)C1
InChIInChI=1S/C14H20BrNS/c1-10-4-2-6-12(8-10)17-9-11-5-3-7-13(16)14(11)15/h3,5,7,10,12H,2,4,6,8-9,16H2,1H3
InChIKeyOKGCCAWYSSBGCB-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.84
Rot. Bonds3

About 2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline

2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline (PubChem CID 114048829) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline
PubChem CID114048829
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC Name2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline
SMILESCC1CCCC(SCc2cccc(N)c2Br)C1
InChIInChI=1S/C14H20BrNS/c1-10-4-2-6-12(8-10)17-9-11-5-3-7-13(16)14(11)15/h3,5,7,10,12H,2,4,6,8-9,16H2,1H3
InChIKeyOKGCCAWYSSBGCB-UHFFFAOYSA-N
XLogP4.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methylcyclohexyl)sulfanylmethyl]pyridin-2-amine
CID 62721197
2-[(3-methylcyclohexyl)sulfanylmethyl]benzohydrazide
CID 63580703
2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide
CID 107118398
3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide
CID 62720802
3-(cyclohexylsulfanylmethyl)-2-methylaniline
CID 60884494
methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate
CID 82975836
3-(cyclopentylsulfanylmethyl)-2-fluoroaniline
CID 107349821
3-methyl-2-(3-methylcyclohexyl)sulfanylaniline
CID 115551281
3-(cyclohexylsulfanylmethyl)-2-fluoroaniline
CID 107349798
2-methyl-6-(3-methylcyclohexyl)sulfanylaniline
CID 79147333
2-methyl-3-[[methyl-(3-methylcyclohexyl)amino]methyl]aniline
CID 61444227
1-(3-aminophenyl)-2-(3-methylcyclohexyl)sulfanylethanol
CID 55111272

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline?
The IUPAC name of 2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline (CID 114048829) is 2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline.
What is the SMILES notation for 2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline?
The canonical SMILES for 2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline is CC1CCCC(SCc2cccc(N)c2Br)C1.
What is the InChIKey of 2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline?
The InChIKey is OKGCCAWYSSBGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-10-4-2-6-12(8-10)17-9-11-5-3-7-13(16)14(11)15/h3,5,7,10,12H,2,4,6,8-9,16H2,1H3.
What are the key properties of 2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline?
2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline has a molecular weight of 314.29 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline is sourced from PubChem (CID 114048829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).