3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine

C15H21NO2 — CID 113437060

IUPAC3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine
SMILESCOCCCCOc1ccc(C#CCN)cc1C
InChIInChI=1S/C15H21NO2/c1-13-12-14(6-5-9-16)7-8-15(13)18-11-4-3-10-17-2/h7-8,12H,3-4,9-11,16H2,1-2H3
InChIKeyHQGOSQHKDBPEKI-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.11
Rot. Bonds6

About 3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine

3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine (PubChem CID 113437060) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine
PubChem CID113437060
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine
SMILESCOCCCCOc1ccc(C#CCN)cc1C
InChIInChI=1S/C15H21NO2/c1-13-12-14(6-5-9-16)7-8-15(13)18-11-4-3-10-17-2/h7-8,12H,3-4,9-11,16H2,1-2H3
InChIKeyHQGOSQHKDBPEKI-UHFFFAOYSA-N
XLogP2.11
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine
CID 63214723
4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
CID 55163667
3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
CID 63214593
4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene
CID 103411433
3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
CID 63418820
3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 63214722
4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952
4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene
CID 63419387
3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 55161145
4-(3-methoxypropoxy)-3-methylaniline
CID 26190033
3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60802193
3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine (CID 113437060) is 3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine is COCCCCOc1ccc(C#CCN)cc1C.
What is the InChIKey of 3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine?
The InChIKey is HQGOSQHKDBPEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-13-12-14(6-5-9-16)7-8-15(13)18-11-4-3-10-17-2/h7-8,12H,3-4,9-11,16H2,1-2H3.
What are the key properties of 3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine?
3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine has a molecular weight of 247.34 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 113437060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).