N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine

C16H23NO — CID 106227116

IUPACN-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1ccc(C)cc1OC
InChIInChI=1S/C16H23NO/c1-6-8-14(7-2)17-13(4)15-10-9-12(3)11-16(15)18-5/h2,9-11,13-14,17H,6,8H2,1,3-5H3
InChIKeyNYOUHHCQCJFBJP-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.46
Rot. Bonds6

About N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine

N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine (PubChem CID 106227116) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine
PubChem CID106227116
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC NameN-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1ccc(C)cc1OC
InChIInChI=1S/C16H23NO/c1-6-8-14(7-2)17-13(4)15-10-9-12(3)11-16(15)18-5/h2,9-11,13-14,17H,6,8H2,1,3-5H3
InChIKeyNYOUHHCQCJFBJP-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.46
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

2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol
CID 106227266
N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226015
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226821
N-[1-(2-methoxy-4-methylphenyl)ethyl]-3-methylbutan-2-amine
CID 43773913
1-methoxy-N-[1-(2-methoxy-4-methylphenyl)ethyl]propan-2-amine
CID 43758410
N-[1-(2-methoxy-4-methylphenyl)ethyl]-4-methylsulfinylbutan-2-amine
CID 115893267
N-[1-(2-methoxy-4-methylphenyl)ethyl]-1-methylsulfanylpropan-2-amine
CID 113261809
2-[1-(2-methoxy-4-methylphenyl)ethylamino]-N-propylpropanamide
CID 43781292
1-(2-methoxy-4-methylphenyl)-N-propylprop-2-yn-1-amine
CID 106792543
N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226889
N-[1-(2-methoxy-4-methylphenyl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904386
1-(2-methoxy-4-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 106282283

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine?
The IUPAC name of N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine (CID 106227116) is N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine?
The canonical SMILES for N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine is C#CC(CCC)NC(C)c1ccc(C)cc1OC.
What is the InChIKey of N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine?
The InChIKey is NYOUHHCQCJFBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-6-8-14(7-2)17-13(4)15-10-9-12(3)11-16(15)18-5/h2,9-11,13-14,17H,6,8H2,1,3-5H3.
What are the key properties of N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine?
N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine has a molecular weight of 245.37 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine is sourced from PubChem (CID 106227116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).