(2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine

C9H16ClN3 — CID 58769073

IUPAC(2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine
SMILESCCCCc1nc(Cl)c(CN)n1C
InChIInChI=1S/C9H16ClN3/c1-3-4-5-8-12-9(10)7(6-11)13(8)2/h3-6,11H2,1-2H3
InChIKeyBRDZCGRUZSKISO-UHFFFAOYSA-N
MW201.70 g/mol
LogP1.87
Rot. Bonds4

About (2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine

(2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine (PubChem CID 58769073) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is (2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine.

Molecular Properties

Compound Name(2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine
PubChem CID58769073
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC Name(2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine
SMILESCCCCc1nc(Cl)c(CN)n1C
InChIInChI=1S/C9H16ClN3/c1-3-4-5-8-12-9(10)7(6-11)13(8)2/h3-6,11H2,1-2H3
InChIKeyBRDZCGRUZSKISO-UHFFFAOYSA-N
XLogP1.87
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine?
The IUPAC name of (2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine (CID 58769073) is (2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine.
What is the SMILES notation for (2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine?
The canonical SMILES for (2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine is CCCCc1nc(Cl)c(CN)n1C.
What is the InChIKey of (2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine?
The InChIKey is BRDZCGRUZSKISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3/c1-3-4-5-8-12-9(10)7(6-11)13(8)2/h3-6,11H2,1-2H3.
What are the key properties of (2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine?
(2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine has a molecular weight of 201.70 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-5-chloro-3-methylimidazol-4-yl)methanamine is sourced from PubChem (CID 58769073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).