4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine

C11H13BrN4 — CID 61324281

IUPAC4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCCn1ccnc1
InChIInChI=1S/C11H13BrN4/c12-9-1-2-11(10(13)7-9)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6,13H2
InChIKeyUWCBQEFBDMBQGM-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.34
Rot. Bonds4

About 4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine

4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine (PubChem CID 61324281) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
PubChem CID61324281
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCCn1ccnc1
InChIInChI=1S/C11H13BrN4/c12-9-1-2-11(10(13)7-9)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6,13H2
InChIKeyUWCBQEFBDMBQGM-UHFFFAOYSA-N
XLogP2.34
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61325096
2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine
CID 61324074
5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 54951052
3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61325720
3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide
CID 82992923
3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80804235
2-amino-4-bromo-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61479287
3,4-difluoro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 62532331
5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline
CID 116737020
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518
5-bromo-2-hydroxy-N-(2-imidazol-1-ylethyl)benzamide
CID 47099001
2-chloro-N-(2-imidazol-1-ylethyl)thiophen-3-amine
CID 130834561

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine (CID 61324281) is 4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine is Nc1cc(Br)ccc1NCCn1ccnc1.
What is the InChIKey of 4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine?
The InChIKey is UWCBQEFBDMBQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c12-9-1-2-11(10(13)7-9)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6,13H2.
What are the key properties of 4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine?
4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine has a molecular weight of 281.16 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 61324281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).