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

C15H19NO2 — CID 55161145

IUPAC3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
SMILESCc1cc(C#CCN)ccc1OCC1CCCO1
InChIInChI=1S/C15H19NO2/c1-12-10-13(4-2-8-16)6-7-15(12)18-11-14-5-3-9-17-14/h6-7,10,14H,3,5,8-9,11,16H2,1H3
InChIKeyHBAOYOLPAMMBBU-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.86
Rot. Bonds3

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

3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine (PubChem CID 55161145) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
PubChem CID55161145
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
SMILESCc1cc(C#CCN)ccc1OCC1CCCO1
InChIInChI=1S/C15H19NO2/c1-12-10-13(4-2-8-16)6-7-15(12)18-11-14-5-3-9-17-14/h6-7,10,14H,3,5,8-9,11,16H2,1H3
InChIKeyHBAOYOLPAMMBBU-UHFFFAOYSA-N
XLogP1.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.86
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-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 63214722
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane
CID 63214673
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide
CID 65160457
3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
CID 60657015
4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
CID 63419429
4-amino-3-(oxolan-2-ylmethoxy)benzonitrile
CID 104712496
3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
CID 63214593
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine
CID 63214723
4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214585
4-methoxy-3-(oxan-2-ylmethoxy)aniline
CID 43591699

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine (CID 55161145) is 3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine is Cc1cc(C#CCN)ccc1OCC1CCCO1.
What is the InChIKey of 3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is HBAOYOLPAMMBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12-10-13(4-2-8-16)6-7-15(12)18-11-14-5-3-9-17-14/h6-7,10,14H,3,5,8-9,11,16H2,1H3.
What are the key properties of 3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine?
3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 245.32 g/mol, XLogP of 1.86, 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-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 55161145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).