3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine

C11H22N4O — CID 125440075

IUPAC3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine
SMILESCOCC(C)(C)CN[C@@H](C)Cn1cncn1
InChIInChI=1S/C11H22N4O/c1-10(5-15-9-12-8-14-15)13-6-11(2,3)7-16-4/h8-10,13H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyYLCXNQGZYVCBLY-JTQLQIEISA-N
MW226.32 g/mol
LogP0.93
Rot. Bonds7

About 3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine

3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine (PubChem CID 125440075) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine
PubChem CID125440075
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine
SMILESCOCC(C)(C)CN[C@@H](C)Cn1cncn1
InChIInChI=1S/C11H22N4O/c1-10(5-15-9-12-8-14-15)13-6-11(2,3)7-16-4/h8-10,13H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyYLCXNQGZYVCBLY-JTQLQIEISA-N
XLogP0.93
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine?
The IUPAC name of 3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine (CID 125440075) is 3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine.
What is the SMILES notation for 3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine?
The canonical SMILES for 3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine is COCC(C)(C)CN[C@@H](C)Cn1cncn1.
What is the InChIKey of 3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine?
The InChIKey is YLCXNQGZYVCBLY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H22N4O/c1-10(5-15-9-12-8-14-15)13-6-11(2,3)7-16-4/h8-10,13H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of 3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine?
3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine has a molecular weight of 226.32 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,2-dimethyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]propan-1-amine is sourced from PubChem (CID 125440075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).