3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine

C18H19NO — CID 61030126

IUPAC3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine
SMILESCc1cc(C)cc(COc2ccccc2C#CCN)c1
InChIInChI=1S/C18H19NO/c1-14-10-15(2)12-16(11-14)13-20-18-8-4-3-6-17(18)7-5-9-19/h3-4,6,8,10-12H,9,13,19H2,1-2H3
InChIKeyITFLBOJFHHJMKM-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.19
Rot. Bonds3

About 3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine

3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine (PubChem CID 61030126) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine
PubChem CID61030126
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine
SMILESCc1cc(C)cc(COc2ccccc2C#CCN)c1
InChIInChI=1S/C18H19NO/c1-14-10-15(2)12-16(11-14)13-20-18-8-4-3-6-17(18)7-5-9-19/h3-4,6,8,10-12H,9,13,19H2,1-2H3
InChIKeyITFLBOJFHHJMKM-UHFFFAOYSA-N
XLogP3.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.19
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

3-[2-[(5-methyl-3-pyridinyl)methoxy]phenyl]prop-2-yn-1-amine
CID 102878125
3-[2-[(2-methoxy-5-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 62160017
3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65202205
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
3-[2-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]phenyl]prop-2-yn-1-amine
CID 82884234
3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 54923523
3-[2-[(2,3-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60799612
3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 55161773
3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801672
3-[2-[2-(3-methoxypropoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 103181830
3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 61482091

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine (CID 61030126) is 3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine is Cc1cc(C)cc(COc2ccccc2C#CCN)c1.
What is the InChIKey of 3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is ITFLBOJFHHJMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-14-10-15(2)12-16(11-14)13-20-18-8-4-3-6-17(18)7-5-9-19/h3-4,6,8,10-12H,9,13,19H2,1-2H3.
What are the key properties of 3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine?
3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 265.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 61030126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).