2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine

C14H21BrN2S — CID 114122467

IUPAC2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine
SMILESCSC1CCC(Nc2cc(C)c(N)cc2Br)CC1
InChIInChI=1S/C14H21BrN2S/c1-9-7-14(12(15)8-13(9)16)17-10-3-5-11(18-2)6-4-10/h7-8,10-11,17H,3-6,16H2,1-2H3
InChIKeyRCIPNAJLIGIYRA-UHFFFAOYSA-N
MW329.31 g/mol
LogP4.43
Rot. Bonds3

About 2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine

2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine (PubChem CID 114122467) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine
PubChem CID114122467
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine
SMILESCSC1CCC(Nc2cc(C)c(N)cc2Br)CC1
InChIInChI=1S/C14H21BrN2S/c1-9-7-14(12(15)8-13(9)16)17-10-3-5-11(18-2)6-4-10/h7-8,10-11,17H,3-6,16H2,1-2H3
InChIKeyRCIPNAJLIGIYRA-UHFFFAOYSA-N
XLogP4.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-2-bromo-5-methylanilino)pyrrolidin-2-one
CID 106183183
3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one
CID 114048233
2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine
CID 114118687
2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile
CID 114122464
4-bromo-N-cyclopropyl-5-fluoro-2-methylaniline
CID 103439382
methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate
CID 114278245
1-N-cyclopropyl-4-methylbenzene-1,2-diamine
CID 43349417
4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid
CID 114124329
1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 114122558
1-N-cyclopentyl-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589776
1-N-cyclopropyl-4-methylbenzene-1,2-diamine;ethane
CID 162380718
3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol
CID 114146031

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine?
The IUPAC name of 2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine (CID 114122467) is 2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine?
The canonical SMILES for 2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine is CSC1CCC(Nc2cc(C)c(N)cc2Br)CC1.
What is the InChIKey of 2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine?
The InChIKey is RCIPNAJLIGIYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-9-7-14(12(15)8-13(9)16)17-10-3-5-11(18-2)6-4-10/h7-8,10-11,17H,3-6,16H2,1-2H3.
What are the key properties of 2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine?
2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine has a molecular weight of 329.31 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-1-N-(4-methylsulfanylcyclohexyl)benzene-1,4-diamine is sourced from PubChem (CID 114122467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).