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

C11H20ClN3O — CID 63387621

IUPAC2-chloro-3-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine
SMILESCOCC(Cl)CN(C)CCn1ccnc1C
InChIInChI=1S/C11H20ClN3O/c1-10-13-4-5-15(10)7-6-14(2)8-11(12)9-16-3/h4-5,11H,6-9H2,1-3H3
InChIKeyKPTAOIVVFZFBFJ-UHFFFAOYSA-N
MW245.75 g/mol
LogP1.38
Rot. Bonds7

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

2-chloro-3-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine (PubChem CID 63387621) has the molecular formula C11H20ClN3O and a molecular weight of 245.75 g/mol. Its IUPAC name is 2-chloro-3-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name2-chloro-3-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine
PubChem CID63387621
Molecular FormulaC11H20ClN3O
Molecular Weight245.75 g/mol
Exact Mass245.13
IUPAC Name2-chloro-3-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine
SMILESCOCC(Cl)CN(C)CCn1ccnc1C
InChIInChI=1S/C11H20ClN3O/c1-10-13-4-5-15(10)7-6-14(2)8-11(12)9-16-3/h4-5,11H,6-9H2,1-3H3
InChIKeyKPTAOIVVFZFBFJ-UHFFFAOYSA-N
XLogP1.38
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-chloro-3-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine?
The IUPAC name of 2-chloro-3-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine (CID 63387621) is 2-chloro-3-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine.
What is the SMILES notation for 2-chloro-3-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine?
The canonical SMILES for 2-chloro-3-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine is COCC(Cl)CN(C)CCn1ccnc1C.
What is the InChIKey of 2-chloro-3-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine?
The InChIKey is KPTAOIVVFZFBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O/c1-10-13-4-5-15(10)7-6-14(2)8-11(12)9-16-3/h4-5,11H,6-9H2,1-3H3.
What are the key properties of 2-chloro-3-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine?
2-chloro-3-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine has a molecular weight of 245.75 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine is sourced from PubChem (CID 63387621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).