[5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine

C13H18N4O — CID 82207066

IUPAC[5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine
SMILESCC(C)n1nnc(CN)c1COc1ccccc1
InChIInChI=1S/C13H18N4O/c1-10(2)17-13(12(8-14)15-16-17)9-18-11-6-4-3-5-7-11/h3-7,10H,8-9,14H2,1-2H3
InChIKeyPDHAREITQPGTRH-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.90
Rot. Bonds5

About [5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine

[5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine (PubChem CID 82207066) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is [5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine
PubChem CID82207066
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name[5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine
SMILESCC(C)n1nnc(CN)c1COc1ccccc1
InChIInChI=1S/C13H18N4O/c1-10(2)17-13(12(8-14)15-16-17)9-18-11-6-4-3-5-7-11/h3-7,10H,8-9,14H2,1-2H3
InChIKeyPDHAREITQPGTRH-UHFFFAOYSA-N
XLogP1.90
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine?
The IUPAC name of [5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine (CID 82207066) is [5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine.
What is the SMILES notation for [5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine?
The canonical SMILES for [5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine is CC(C)n1nnc(CN)c1COc1ccccc1.
What is the InChIKey of [5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine?
The InChIKey is PDHAREITQPGTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10(2)17-13(12(8-14)15-16-17)9-18-11-6-4-3-5-7-11/h3-7,10H,8-9,14H2,1-2H3.
What are the key properties of [5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine?
[5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine has a molecular weight of 246.31 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine is sourced from PubChem (CID 82207066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).