1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine

C12H22ClN3 — CID 106167089

IUPAC1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine
SMILESCCC(C)(CCCl)NCCn1ccnc1C
InChIInChI=1S/C12H22ClN3/c1-4-12(3,5-6-13)15-8-10-16-9-7-14-11(16)2/h7,9,15H,4-6,8,10H2,1-3H3
InChIKeyIXCTZIQDGXNDKB-UHFFFAOYSA-N
MW243.78 g/mol
LogP2.58
Rot. Bonds7

About 1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine

1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine (PubChem CID 106167089) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine.

Molecular Properties

Compound Name1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine
PubChem CID106167089
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine
SMILESCCC(C)(CCCl)NCCn1ccnc1C
InChIInChI=1S/C12H22ClN3/c1-4-12(3,5-6-13)15-8-10-16-9-7-14-11(16)2/h7,9,15H,4-6,8,10H2,1-3H3
InChIKeyIXCTZIQDGXNDKB-UHFFFAOYSA-N
XLogP2.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine?
The IUPAC name of 1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine (CID 106167089) is 1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine.
What is the SMILES notation for 1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine?
The canonical SMILES for 1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine is CCC(C)(CCCl)NCCn1ccnc1C.
What is the InChIKey of 1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine?
The InChIKey is IXCTZIQDGXNDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-4-12(3,5-6-13)15-8-10-16-9-7-14-11(16)2/h7,9,15H,4-6,8,10H2,1-3H3.
What are the key properties of 1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine?
1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine has a molecular weight of 243.78 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-3-amine is sourced from PubChem (CID 106167089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).