trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine

C20H22N4O2 — CID 164622010

IUPACtrans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESCOc1ccc(OC)c(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)c1
InChIInChI=1S/C20H22N4O2/c1-25-16-8-9-20(26-2)19(10-16)24-13-15(22-23-24)12-21-18-11-17(18)14-6-4-3-5-7-14/h3-10,13,17-18,21H,11-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyFJJKFRVTNQCKPY-ZWKOTPCHSA-N
MW350.42 g/mol
LogP2.93
Rot. Bonds7

About trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine

trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 164622010) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID164622010
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Nametrans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESCOc1ccc(OC)c(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)c1
InChIInChI=1S/C20H22N4O2/c1-25-16-8-9-20(26-2)19(10-16)24-13-15(22-23-24)12-21-18-11-17(18)14-6-4-3-5-7-14/h3-10,13,17-18,21H,11-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyFJJKFRVTNQCKPY-ZWKOTPCHSA-N
XLogP2.93
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine (CID 164622010) is trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine is COc1ccc(OC)c(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)c1.
What is the InChIKey of trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is FJJKFRVTNQCKPY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-25-16-8-9-20(26-2)19(10-16)24-13-15(22-23-24)12-21-18-11-17(18)14-6-4-3-5-7-14/h3-10,13,17-18,21H,11-12H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine?
trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 350.42 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 164622010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).