2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline

C18H19NO2 — CID 172645714

IUPAC2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline
SMILESC#CCOC[C@@H](Nc1ccccc1OC)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-3-13-21-14-17(15-9-5-4-6-10-15)19-16-11-7-8-12-18(16)20-2/h1,4-12,17,19H,13-14H2,2H3/t17-/m1/s1
InChIKeyFMKLQVSJHGGNIJ-QGZVFWFLSA-N
MW281.36 g/mol
LogP3.50
Rot. Bonds7

About 2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline

2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline (PubChem CID 172645714) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline.

Molecular Properties

Compound Name2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline
PubChem CID172645714
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline
SMILESC#CCOC[C@@H](Nc1ccccc1OC)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-3-13-21-14-17(15-9-5-4-6-10-15)19-16-11-7-8-12-18(16)20-2/h1,4-12,17,19H,13-14H2,2H3/t17-/m1/s1
InChIKeyFMKLQVSJHGGNIJ-QGZVFWFLSA-N
XLogP3.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyanilino)-3-phenylpropanenitrile
CID 62778351
(1S)-1-phenyl-2-prop-2-ynoxyethanamine
CID 146597037
2-methoxy-N-[(E)-1-phenyl-4-triphenylsilylbut-3-enyl]aniline
CID 162410968
1-(4-bromophenyl)-N-(2-methoxyphenyl)ethane-1,2-diamine
CID 65383369
[methoxy(prop-2-ynoxy)methyl]benzene
CID 150071968
(1R,2R)-2-(2-methoxyanilino)-1,2-diphenylethanol
CID 11174608
N-(2-methoxy-1-phenylethyl)-2-methylsulfanylaniline
CID 103463701
2-methoxy-N-[(2S)-1-(4-methoxyphenyl)but-3-yn-2-yl]aniline
CID 53310927
N-[1-(3-chlorophenyl)propyl]-2-methoxyaniline
CID 43109420
3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile
CID 62780374
2,5-dimethoxy-N-(1-phenylbutyl)aniline
CID 43099657
2-N-(2-methoxyphenyl)-4-phenylpentane-1,2-diamine
CID 65382943

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline?
The IUPAC name of 2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline (CID 172645714) is 2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline.
What is the SMILES notation for 2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline?
The canonical SMILES for 2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline is C#CCOC[C@@H](Nc1ccccc1OC)c1ccccc1.
What is the InChIKey of 2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline?
The InChIKey is FMKLQVSJHGGNIJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19NO2/c1-3-13-21-14-17(15-9-5-4-6-10-15)19-16-11-7-8-12-18(16)20-2/h1,4-12,17,19H,13-14H2,2H3/t17-/m1/s1.
What are the key properties of 2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline?
2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline has a molecular weight of 281.36 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline is sourced from PubChem (CID 172645714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).