4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine

C11H16BrN3 — CID 65343279

IUPAC4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine
SMILESCN1CCC(Nc2cc(Br)ccc2N)C1
InChIInChI=1S/C11H16BrN3/c1-15-5-4-9(7-15)14-11-6-8(12)2-3-10(11)13/h2-3,6,9,14H,4-5,7,13H2,1H3
InChIKeyTWOLCCRFBIRWRI-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.15
Rot. Bonds2

About 4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine

4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine (PubChem CID 65343279) has the molecular formula C11H16BrN3 and a molecular weight of 270.17 g/mol. Its IUPAC name is 4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine
PubChem CID65343279
Molecular FormulaC11H16BrN3
Molecular Weight270.17 g/mol
Exact Mass269.05
IUPAC Name4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine
SMILESCN1CCC(Nc2cc(Br)ccc2N)C1
InChIInChI=1S/C11H16BrN3/c1-15-5-4-9(7-15)14-11-6-8(12)2-3-10(11)13/h2-3,6,9,14H,4-5,7,13H2,1H3
InChIKeyTWOLCCRFBIRWRI-UHFFFAOYSA-N
XLogP2.15
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.15
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-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine
CID 65343642
4-bromo-2-N-(4,4-dimethylcyclohexyl)benzene-1,2-diamine
CID 65342799
4-bromo-2-N-(4-ethylcyclohexyl)benzene-1,2-diamine
CID 65343384
2-amino-5-bromo-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54950213
N-(2,4-dibromophenyl)-1-methylpiperidin-4-amine
CID 43683065
4-bromo-2-N-(3-ethylcyclohexyl)benzene-1,2-diamine
CID 65342365
N-(4-bromo-2,6-dichlorophenyl)-1-methylpyrrolidin-3-amine
CID 62976883
N-[2-(aminomethyl)phenyl]-1-methylpyrrolidin-3-amine
CID 82506999
6-N-(1-methylpyrrolidin-3-yl)pyridine-2,3,6-triamine
CID 79826028
N-(3-bromo-5-methylphenyl)-1-methylpyrrolidin-3-amine
CID 107582028
4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine
CID 66111099
3-fluoro-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine
CID 61462092

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine (CID 65343279) is 4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine is CN1CCC(Nc2cc(Br)ccc2N)C1.
What is the InChIKey of 4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine?
The InChIKey is TWOLCCRFBIRWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3/c1-15-5-4-9(7-15)14-11-6-8(12)2-3-10(11)13/h2-3,6,9,14H,4-5,7,13H2,1H3.
What are the key properties of 4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine?
4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine has a molecular weight of 270.17 g/mol, XLogP of 2.15, 2 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-methylpyrrolidin-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 65343279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).