2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline

C18H19NO — CID 126126586

IUPAC2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1cccc(CNc2ccc(C)cc2C)c1
InChIInChI=1S/C18H19NO/c1-4-10-20-17-7-5-6-16(12-17)13-19-18-9-8-14(2)11-15(18)3/h1,5-9,11-12,19H,10,13H2,2-3H3
InChIKeyWBWKILWTRYGUPP-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.93
Rot. Bonds5

About 2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline

2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline (PubChem CID 126126586) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline
PubChem CID126126586
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1cccc(CNc2ccc(C)cc2C)c1
InChIInChI=1S/C18H19NO/c1-4-10-20-17-7-5-6-16(12-17)13-19-18-9-8-14(2)11-15(18)3/h1,5-9,11-12,19H,10,13H2,2-3H3
InChIKeyWBWKILWTRYGUPP-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.93
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

N-[(3-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 39357473
3-methyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline
CID 126126224
N-methyl-1-(3-prop-2-ynoxyphenyl)methanamine
CID 60883159
2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772613
4-ethoxy-2-methyl-N-[(3-methylphenyl)methyl]aniline
CID 54865409
2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile
CID 43761084
4-ethoxy-N-[(3-methoxyphenyl)methyl]-2-methylaniline
CID 60936145
2,5-dimethyl-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39384043
(2R)-1-[(3-prop-2-ynoxyphenyl)methylamino]propan-2-ol
CID 94074486
(3-prop-2-ynoxyphenyl)methanol
CID 10797067
N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine
CID 98128493
N-[(3-ethoxyphenyl)methyl]-2,4,6-trimethylaniline
CID 39368420

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline?
The IUPAC name of 2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline (CID 126126586) is 2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline.
What is the SMILES notation for 2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline?
The canonical SMILES for 2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline is C#CCOc1cccc(CNc2ccc(C)cc2C)c1.
What is the InChIKey of 2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline?
The InChIKey is WBWKILWTRYGUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-4-10-20-17-7-5-6-16(12-17)13-19-18-9-8-14(2)11-15(18)3/h1,5-9,11-12,19H,10,13H2,2-3H3.
What are the key properties of 2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline?
2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline has a molecular weight of 265.36 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline is sourced from PubChem (CID 126126586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).