1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine

C14H20N4O2 — CID 60978882

IUPAC1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
SMILESCOc1ccc(CC(C)NCc2ncn[nH]2)cc1OC
InChIInChI=1S/C14H20N4O2/c1-10(15-8-14-16-9-17-18-14)6-11-4-5-12(19-2)13(7-11)20-3/h4-5,7,9-10,15H,6,8H2,1-3H3,(H,16,17,18)
InChIKeySALOVXWSPNJKIP-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.54
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine

1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine (PubChem CID 60978882) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
PubChem CID60978882
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
SMILESCOc1ccc(CC(C)NCc2ncn[nH]2)cc1OC
InChIInChI=1S/C14H20N4O2/c1-10(15-8-14-16-9-17-18-14)6-11-4-5-12(19-2)13(7-11)20-3/h4-5,7,9-10,15H,6,8H2,1-3H3,(H,16,17,18)
InChIKeySALOVXWSPNJKIP-UHFFFAOYSA-N
XLogP1.54
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
CID 114829427
1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
CID 113438644
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450
1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54885267
1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
CID 61350604
1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine
CID 78947948
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propan-2-ol
CID 43499278
1-(3,4-dimethoxyphenyl)-N-prop-2-ynylpropan-2-amine
CID 43200513
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-methoxy-2-methylpropan-1-amine
CID 115728675
N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3,3,3-trifluoropropan-1-amine
CID 63225927

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine (CID 60978882) is 1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine is COc1ccc(CC(C)NCc2ncn[nH]2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
The InChIKey is SALOVXWSPNJKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-10(15-8-14-16-9-17-18-14)6-11-4-5-12(19-2)13(7-11)20-3/h4-5,7,9-10,15H,6,8H2,1-3H3,(H,16,17,18).
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine has a molecular weight of 276.34 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine is sourced from PubChem (CID 60978882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).