3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline

C17H17NO — CID 126126224

IUPAC3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1cccc(CNc2cccc(C)c2)c1
InChIInChI=1S/C17H17NO/c1-3-10-19-17-9-5-7-15(12-17)13-18-16-8-4-6-14(2)11-16/h1,4-9,11-12,18H,10,13H2,2H3
InChIKeyUXFRDTJKVCEUAG-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.62
Rot. Bonds5

About 3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline

3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline (PubChem CID 126126224) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline
PubChem CID126126224
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1cccc(CNc2cccc(C)c2)c1
InChIInChI=1S/C17H17NO/c1-3-10-19-17-9-5-7-15(12-17)13-18-16-8-4-6-14(2)11-16/h1,4-9,11-12,18H,10,13H2,2H3
InChIKeyUXFRDTJKVCEUAG-UHFFFAOYSA-N
XLogP3.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline
CID 126126586
N-methyl-1-(3-prop-2-ynoxyphenyl)methanamine
CID 60883159
3-methyl-N-[(3-phenoxyphenyl)methyl]aniline
CID 86024884
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
(2R)-1-[(3-prop-2-ynoxyphenyl)methylamino]propan-2-ol
CID 94074486
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
(3-prop-2-ynoxyphenyl)methanol
CID 10797067
N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine
CID 98128493
2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
CID 43786086
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
[3-[(3-methylphenyl)methylamino]phenyl] acetate
CID 82533297
N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine
CID 94074251

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline?
The IUPAC name of 3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline (CID 126126224) is 3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline?
The canonical SMILES for 3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline is C#CCOc1cccc(CNc2cccc(C)c2)c1.
What is the InChIKey of 3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline?
The InChIKey is UXFRDTJKVCEUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-3-10-19-17-9-5-7-15(12-17)13-18-16-8-4-6-14(2)11-16/h1,4-9,11-12,18H,10,13H2,2H3.
What are the key properties of 3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline?
3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline has a molecular weight of 251.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline is sourced from PubChem (CID 126126224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).