N-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine

C15H21ClN4O — CID 65125203

IUPACN-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCOCc2cccc(Cl)c2)nn1
InChIInChI=1S/C15H21ClN4O/c1-12(2)17-9-15-10-20(19-18-15)6-7-21-11-13-4-3-5-14(16)8-13/h3-5,8,10,12,17H,6-7,9,11H2,1-2H3
InChIKeyMGFFHHHFLBAOEN-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.65
Rot. Bonds8

About N-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine

N-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 65125203) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is N-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID65125203
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC NameN-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCOCc2cccc(Cl)c2)nn1
InChIInChI=1S/C15H21ClN4O/c1-12(2)17-9-15-10-20(19-18-15)6-7-21-11-13-4-3-5-14(16)8-13/h3-5,8,10,12,17H,6-7,9,11H2,1-2H3
InChIKeyMGFFHHHFLBAOEN-UHFFFAOYSA-N
XLogP2.65
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine (CID 65125203) is N-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(CCOCc2cccc(Cl)c2)nn1.
What is the InChIKey of N-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is MGFFHHHFLBAOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-12(2)17-9-15-10-20(19-18-15)6-7-21-11-13-4-3-5-14(16)8-13/h3-5,8,10,12,17H,6-7,9,11H2,1-2H3.
What are the key properties of N-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 308.81 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 65125203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).