3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine

C18H27NO — CID 14128162

IUPAC3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine
SMILESCCCCC#Cc1ccc(OC)cc1CCCN(C)C
InChIInChI=1S/C18H27NO/c1-5-6-7-8-10-16-12-13-18(20-4)15-17(16)11-9-14-19(2)3/h12-13,15H,5-7,9,11,14H2,1-4H3
InChIKeyUTISIOQWRBNXID-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.73
Rot. Bonds7

About 3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine

3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine (PubChem CID 14128162) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine
PubChem CID14128162
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine
SMILESCCCCC#Cc1ccc(OC)cc1CCCN(C)C
InChIInChI=1S/C18H27NO/c1-5-6-7-8-10-16-12-13-18(20-4)15-17(16)11-9-14-19(2)3/h12-13,15H,5-7,9,11,14H2,1-4H3
InChIKeyUTISIOQWRBNXID-UHFFFAOYSA-N
XLogP3.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-butyl-1-hex-1-ynyl-4-methoxybenzene
CID 10752845
4-[2-[(dimethylamino)methyl]-4-methoxyphenyl]but-3-yn-1-ol
CID 65322572
4-[4-methoxy-2-(propoxymethyl)phenyl]but-3-yn-1-ol
CID 65323564
2-[3-(dimethylamino)propyl]-5-methoxyphenol
CID 170865157
tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate
CID 10783620
1,2-dibutyl-4-methoxybenzene
CID 153315966
4-[4-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 65322187
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987090
1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 79379703
3-[2-(ethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 65323748
4-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323848

Frequently Asked Questions

What is the IUPAC name of 3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine (CID 14128162) is 3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine is CCCCC#Cc1ccc(OC)cc1CCCN(C)C.
What is the InChIKey of 3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine?
The InChIKey is UTISIOQWRBNXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-5-6-7-8-10-16-12-13-18(20-4)15-17(16)11-9-14-19(2)3/h12-13,15H,5-7,9,11,14H2,1-4H3.
What are the key properties of 3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine?
3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine has a molecular weight of 273.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 14128162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).