3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine

C16H21NO2 — CID 63214722

IUPAC3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
SMILESCc1cc(C#CCN)ccc1OCC1CCCCO1
InChIInChI=1S/C16H21NO2/c1-13-11-14(5-4-9-17)7-8-16(13)19-12-15-6-2-3-10-18-15/h7-8,11,15H,2-3,6,9-10,12,17H2,1H3
InChIKeySQWOOIZOVUVAFF-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.25
Rot. Bonds3

About 3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine

3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine (PubChem CID 63214722) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
PubChem CID63214722
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
SMILESCc1cc(C#CCN)ccc1OCC1CCCCO1
InChIInChI=1S/C16H21NO2/c1-13-11-14(5-4-9-17)7-8-16(13)19-12-15-6-2-3-10-18-15/h7-8,11,15H,2-3,6,9-10,12,17H2,1H3
InChIKeySQWOOIZOVUVAFF-UHFFFAOYSA-N
XLogP2.25
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.25
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

3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 55161145
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane
CID 63214673
4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
CID 63419429
4-methoxy-3-(oxan-2-ylmethoxy)aniline
CID 43591699
5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159
3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
CID 63214593
3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine
CID 63214723
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide
CID 65160457
5-fluoro-2-[[(2R)-oxan-2-yl]methoxy]aniline
CID 26189643
3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
CID 60657015
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane
CID 104706796
4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214585

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine (CID 63214722) is 3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine is Cc1cc(C#CCN)ccc1OCC1CCCCO1.
What is the InChIKey of 3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is SQWOOIZOVUVAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-13-11-14(5-4-9-17)7-8-16(13)19-12-15-6-2-3-10-18-15/h7-8,11,15H,2-3,6,9-10,12,17H2,1H3.
What are the key properties of 3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine?
3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 259.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 63214722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).