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

C10H18ClN3O — CID 65023643

IUPAC2-chloro-3-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine
SMILESCOCC(Cl)CNCCn1ccnc1C
InChIInChI=1S/C10H18ClN3O/c1-9-13-4-6-14(9)5-3-12-7-10(11)8-15-2/h4,6,10,12H,3,5,7-8H2,1-2H3
InChIKeyDHJAKMLNJBORGI-UHFFFAOYSA-N
MW231.73 g/mol
LogP1.03
Rot. Bonds7

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

2-chloro-3-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine (PubChem CID 65023643) has the molecular formula C10H18ClN3O and a molecular weight of 231.73 g/mol. Its IUPAC name is 2-chloro-3-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name2-chloro-3-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine
PubChem CID65023643
Molecular FormulaC10H18ClN3O
Molecular Weight231.73 g/mol
Exact Mass231.11
IUPAC Name2-chloro-3-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine
SMILESCOCC(Cl)CNCCn1ccnc1C
InChIInChI=1S/C10H18ClN3O/c1-9-13-4-6-14(9)5-3-12-7-10(11)8-15-2/h4,6,10,12H,3,5,7-8H2,1-2H3
InChIKeyDHJAKMLNJBORGI-UHFFFAOYSA-N
XLogP1.03
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine?
The IUPAC name of 2-chloro-3-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine (CID 65023643) is 2-chloro-3-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine.
What is the SMILES notation for 2-chloro-3-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine?
The canonical SMILES for 2-chloro-3-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine is COCC(Cl)CNCCn1ccnc1C.
What is the InChIKey of 2-chloro-3-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine?
The InChIKey is DHJAKMLNJBORGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O/c1-9-13-4-6-14(9)5-3-12-7-10(11)8-15-2/h4,6,10,12H,3,5,7-8H2,1-2H3.
What are the key properties of 2-chloro-3-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine?
2-chloro-3-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine has a molecular weight of 231.73 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine is sourced from PubChem (CID 65023643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).