4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine

C13H19BrN2S — CID 114115686

IUPAC4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine
SMILESCSC1(CNc2cc(Br)ccc2N)CCCC1
InChIInChI=1S/C13H19BrN2S/c1-17-13(6-2-3-7-13)9-16-12-8-10(14)4-5-11(12)15/h4-5,8,16H,2-3,6-7,9,15H2,1H3
InChIKeyVUWGAHREHSUCLF-UHFFFAOYSA-N
MW315.28 g/mol
LogP4.12
Rot. Bonds4

About 4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine

4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine (PubChem CID 114115686) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine
PubChem CID114115686
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine
SMILESCSC1(CNc2cc(Br)ccc2N)CCCC1
InChIInChI=1S/C13H19BrN2S/c1-17-13(6-2-3-7-13)9-16-12-8-10(14)4-5-11(12)15/h4-5,8,16H,2-3,6-7,9,15H2,1H3
InChIKeyVUWGAHREHSUCLF-UHFFFAOYSA-N
XLogP4.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine (CID 114115686) is 4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine is CSC1(CNc2cc(Br)ccc2N)CCCC1.
What is the InChIKey of 4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine?
The InChIKey is VUWGAHREHSUCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-17-13(6-2-3-7-13)9-16-12-8-10(14)4-5-11(12)15/h4-5,8,16H,2-3,6-7,9,15H2,1H3.
What are the key properties of 4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine?
4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine has a molecular weight of 315.28 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 114115686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).