N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine

C15H21NO2 — CID 115654900

IUPACN-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1cccc(OC)c1OC
InChIInChI=1S/C15H21NO2/c1-5-8-13(6-2)16-11-12-9-7-10-14(17-3)15(12)18-4/h1,7,9-10,13,16H,6,8,11H2,2-4H3
InChIKeyOCUNLQIUTRIMSI-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.60
Rot. Bonds7

About N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine

N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine (PubChem CID 115654900) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine
PubChem CID115654900
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1cccc(OC)c1OC
InChIInChI=1S/C15H21NO2/c1-5-8-13(6-2)16-11-12-9-7-10-14(17-3)15(12)18-4/h1,7,9-10,13,16H,6,8,11H2,2-4H3
InChIKeyOCUNLQIUTRIMSI-UHFFFAOYSA-N
XLogP2.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.60
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

(2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol
CID 7061563
N-[(2,3-dimethoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899869
N-[(2,3-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 54949454
2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol
CID 54849236
1,2-dimethoxy-3-prop-2-ynylbenzene
CID 119082494
2-[[3-methoxy-2-(2-methylpropoxy)phenyl]methylamino]butan-1-ol
CID 54849183
N-[(2,3-dimethoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43371866
N-[(2,3-dimethoxyphenyl)methyl]-1,1-diphenylmethanamine
CID 30611700
(2S)-N-[(2,3-dimethoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 775451
methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate
CID 43732350
CID 59317356
CID 59317356
N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine
CID 115777571

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine (CID 115654900) is N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine is C#CCC(CC)NCc1cccc(OC)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine?
The InChIKey is OCUNLQIUTRIMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-8-13(6-2)16-11-12-9-7-10-14(17-3)15(12)18-4/h1,7,9-10,13,16H,6,8,11H2,2-4H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine?
N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine has a molecular weight of 247.34 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine is sourced from PubChem (CID 115654900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).