2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine

C9H11ClN4 — CID 125427077

IUPAC2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine
SMILESNc1cccc(NC2=NCCN2)c1Cl
InChIInChI=1S/C9H11ClN4/c10-8-6(11)2-1-3-7(8)14-9-12-4-5-13-9/h1-3H,4-5,11H2,(H2,12,13,14)
InChIKeySKHHMOCDFPWRBN-UHFFFAOYSA-N
MW210.67 g/mol
LogP1.29
Rot. Bonds1

About 2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine

2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine (PubChem CID 125427077) has the molecular formula C9H11ClN4 and a molecular weight of 210.67 g/mol. Its IUPAC name is 2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine
PubChem CID125427077
Molecular FormulaC9H11ClN4
Molecular Weight210.67 g/mol
Exact Mass210.07
IUPAC Name2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine
SMILESNc1cccc(NC2=NCCN2)c1Cl
InChIInChI=1S/C9H11ClN4/c10-8-6(11)2-1-3-7(8)14-9-12-4-5-13-9/h1-3H,4-5,11H2,(H2,12,13,14)
InChIKeySKHHMOCDFPWRBN-UHFFFAOYSA-N
XLogP1.29
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.67
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine?
The IUPAC name of 2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine (CID 125427077) is 2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine?
The canonical SMILES for 2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine is Nc1cccc(NC2=NCCN2)c1Cl.
What is the InChIKey of 2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine?
The InChIKey is SKHHMOCDFPWRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4/c10-8-6(11)2-1-3-7(8)14-9-12-4-5-13-9/h1-3H,4-5,11H2,(H2,12,13,14).
What are the key properties of 2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine?
2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine has a molecular weight of 210.67 g/mol, XLogP of 1.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 125427077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).