N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine

C15H21NO — CID 106226889

IUPACN-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1cccc(OC)c1
InChIInChI=1S/C15H21NO/c1-5-8-14(6-2)16-12(3)13-9-7-10-15(11-13)17-4/h2,7,9-12,14,16H,5,8H2,1,3-4H3
InChIKeyWEJGMQPFKMCFPB-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.15
Rot. Bonds6

About N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine

N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine (PubChem CID 106226889) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine
PubChem CID106226889
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC NameN-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1cccc(OC)c1
InChIInChI=1S/C15H21NO/c1-5-8-14(6-2)16-12(3)13-9-7-10-15(11-13)17-4/h2,7,9-12,14,16H,5,8H2,1,3-4H3
InChIKeyWEJGMQPFKMCFPB-UHFFFAOYSA-N
XLogP3.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.15
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

N-[1-(3-methoxyphenyl)ethyl]-1-phenylbutan-1-amine
CID 43720331
N-[(1R)-1-(3-methoxyphenyl)ethyl]heptan-3-amine
CID 81376287
2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol
CID 106227266
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226821
N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-2-amine
CID 81376303
1-hept-1-yn-4-yl-3-methoxybenzene
CID 83928957
N-ethynyl-1-(3-methoxyphenyl)ethanamine
CID 145298325
N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine
CID 81376515
N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine
CID 106226028
1-(4-ethylphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]ethanamine
CID 81353955
N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine
CID 103520524
1-methoxy-N-[1-(3-methoxyphenyl)ethyl]propan-2-amine
CID 43191851

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine?
The IUPAC name of N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine (CID 106226889) is N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine?
The canonical SMILES for N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine is C#CC(CCC)NC(C)c1cccc(OC)c1.
What is the InChIKey of N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine?
The InChIKey is WEJGMQPFKMCFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-5-8-14(6-2)16-12(3)13-9-7-10-15(11-13)17-4/h2,7,9-12,14,16H,5,8H2,1,3-4H3.
What are the key properties of N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine?
N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine has a molecular weight of 231.34 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine is sourced from PubChem (CID 106226889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).