2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline

C18H19NO2 — CID 53310927

IUPAC2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline
SMILESC#C[C@H](Cc1ccc(OC)cc1)Nc1ccccc1OC
InChIInChI=1S/C18H19NO2/c1-4-15(13-14-9-11-16(20-2)12-10-14)19-17-7-5-6-8-18(17)21-3/h1,5-12,15,19H,13H2,2-3H3/t15-/m1/s1
InChIKeyGLYXLZVDYNUFQF-OAHLLOKOSA-N
MW281.36 g/mol
LogP3.36
Rot. Bonds6

About 2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline

2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline (PubChem CID 53310927) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline.

Molecular Properties

Compound Name2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline
PubChem CID53310927
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline
SMILESC#C[C@H](Cc1ccc(OC)cc1)Nc1ccccc1OC
InChIInChI=1S/C18H19NO2/c1-4-15(13-14-9-11-16(20-2)12-10-14)19-17-7-5-6-8-18(17)21-3/h1,5-12,15,19H,13H2,2-3H3/t15-/m1/s1
InChIKeyGLYXLZVDYNUFQF-OAHLLOKOSA-N
XLogP3.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 936869
3-(2-methoxyphenyl)-1-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-1-methylurea
CID 52503085
1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 55149546
1-(2,6-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanol
CID 63018245
2,4-dimethoxy-N-(1-phenylbutan-2-yl)aniline
CID 79008614
2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline
CID 172645714
1-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111024071
2-(4-ethylphenyl)-2-(2-methoxyanilino)acetonitrile
CID 61005424
1-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 797368
2-N-(2-methoxyphenyl)propane-1,2-diamine
CID 65383995
2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione
CID 14434324
ethyl 2,2-difluoro-3-(2-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 162536758

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline?
The IUPAC name of 2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline (CID 53310927) is 2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline.
What is the SMILES notation for 2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline?
The canonical SMILES for 2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline is C#C[C@H](Cc1ccc(OC)cc1)Nc1ccccc1OC.
What is the InChIKey of 2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline?
The InChIKey is GLYXLZVDYNUFQF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19NO2/c1-4-15(13-14-9-11-16(20-2)12-10-14)19-17-7-5-6-8-18(17)21-3/h1,5-12,15,19H,13H2,2-3H3/t15-/m1/s1.
What are the key properties of 2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline?
2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline has a molecular weight of 281.36 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline is sourced from PubChem (CID 53310927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).