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

C11H13ClN4 — CID 61324074

IUPAC2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine
SMILESNc1ccc(NCCn2ccnc2)c(Cl)c1
InChIInChI=1S/C11H13ClN4/c12-10-7-9(13)1-2-11(10)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6,13H2
InChIKeyLCOPBQWCIKSULB-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.23
Rot. Bonds4

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

2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine (PubChem CID 61324074) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine
PubChem CID61324074
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine
SMILESNc1ccc(NCCn2ccnc2)c(Cl)c1
InChIInChI=1S/C11H13ClN4/c12-10-7-9(13)1-2-11(10)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6,13H2
InChIKeyLCOPBQWCIKSULB-UHFFFAOYSA-N
XLogP2.23
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.23
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

5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 54951052
4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61324281
2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61325096
3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61325720
2-chloro-N-(2-imidazol-1-ylethyl)thiophen-3-amine
CID 130834561
3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline
CID 81182458
3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine
CID 104833984
methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate
CID 61306233
4-amino-2-chloro-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61479552
2-chloro-1-N-propylbenzene-1,4-diamine
CID 28902196
5-amino-2-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61326120
2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid
CID 62945455

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine (CID 61324074) is 2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine is Nc1ccc(NCCn2ccnc2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine?
The InChIKey is LCOPBQWCIKSULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c12-10-7-9(13)1-2-11(10)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6,13H2.
What are the key properties of 2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine?
2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine has a molecular weight of 236.71 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine is sourced from PubChem (CID 61324074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).