trans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine

C20H22N4O2 — CID 164629161

IUPACtrans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESCOc1cc(OC)cc(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)c1
InChIInChI=1S/C20H22N4O2/c1-25-17-8-16(9-18(10-17)26-2)24-13-15(22-23-24)12-21-20-11-19(20)14-6-4-3-5-7-14/h3-10,13,19-21H,11-12H2,1-2H3/t19-,20+/m0/s1
InChIKeyBJBAMZGCZXFTGT-VQTJNVASSA-N
MW350.42 g/mol
LogP2.93
Rot. Bonds7

About trans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine

trans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 164629161) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is trans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID164629161
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Nametrans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESCOc1cc(OC)cc(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)c1
InChIInChI=1S/C20H22N4O2/c1-25-17-8-16(9-18(10-17)26-2)24-13-15(22-23-24)12-21-20-11-19(20)14-6-4-3-5-7-14/h3-10,13,19-21H,11-12H2,1-2H3/t19-,20+/m0/s1
InChIKeyBJBAMZGCZXFTGT-VQTJNVASSA-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-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine (CID 164629161) is trans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine is COc1cc(OC)cc(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)c1.
What is the InChIKey of trans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is BJBAMZGCZXFTGT-VQTJNVASSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-25-17-8-16(9-18(10-17)26-2)24-13-15(22-23-24)12-21-20-11-19(20)14-6-4-3-5-7-14/h3-10,13,19-21H,11-12H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of trans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine?
trans-(1R,2S)-N-[[1-(3,5-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-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 164629161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).