trans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine

C17H23N3O — CID 126823826

IUPACtrans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine
SMILESCCOc1ccc([C@@H]2C[C@H]2NCc2cnn(CC)c2)cc1
InChIInChI=1S/C17H23N3O/c1-3-20-12-13(11-19-20)10-18-17-9-16(17)14-5-7-15(8-6-14)21-4-2/h5-8,11-12,16-18H,3-4,9-10H2,1-2H3/t16-,17+/m0/s1
InChIKeyKYORIAOIWOPDRX-DLBZAZTESA-N
MW285.39 g/mol
LogP2.95
Rot. Bonds7

About trans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine

trans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine (PubChem CID 126823826) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is trans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine
PubChem CID126823826
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Nametrans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine
SMILESCCOc1ccc([C@@H]2C[C@H]2NCc2cnn(CC)c2)cc1
InChIInChI=1S/C17H23N3O/c1-3-20-12-13(11-19-20)10-18-17-9-16(17)14-5-7-15(8-6-14)21-4-2/h5-8,11-12,16-18H,3-4,9-10H2,1-2H3/t16-,17+/m0/s1
InChIKeyKYORIAOIWOPDRX-DLBZAZTESA-N
XLogP2.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62128291
N-[(1-ethylpyrazol-4-yl)methyl]cyclooctanamine
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N-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-4-amine;hydrochloride
CID 126966280
1-(4-ethoxyphenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 115822526
2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 106365342
[2-[(1-ethylpyrazol-4-yl)methylamino]cyclopentyl]methanol
CID 115655039
(2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine
CID 129370432
N-[(1-ethylpyrazol-4-yl)methyl]-1,3-dimethylpiperidin-4-amine
CID 115622223
2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine
CID 75445170
(2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine
CID 97336721
N-[(1-ethylpyrazol-4-yl)methyl]oxan-4-amine
CID 62125824
N,1-dibenzyl-3-(4-ethoxyphenyl)piperidin-4-amine
CID 6488319

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine (CID 126823826) is trans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine is CCOc1ccc([C@@H]2C[C@H]2NCc2cnn(CC)c2)cc1.
What is the InChIKey of trans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine?
The InChIKey is KYORIAOIWOPDRX-DLBZAZTESA-N. The full InChI is InChI=1S/C17H23N3O/c1-3-20-12-13(11-19-20)10-18-17-9-16(17)14-5-7-15(8-6-14)21-4-2/h5-8,11-12,16-18H,3-4,9-10H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine?
trans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine has a molecular weight of 285.39 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(4-ethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 126823826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).