N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine

C14H19NO2 — CID 115660255

IUPACN-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H19NO2/c1-5-6-11(2)15-10-12-7-8-13(16-3)14(9-12)17-4/h1,7-9,11,15H,6,10H2,2-4H3
InChIKeyKWAZNJQROPEAAS-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.21
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine

N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine (PubChem CID 115660255) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine
PubChem CID115660255
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H19NO2/c1-5-6-11(2)15-10-12-7-8-13(16-3)14(9-12)17-4/h1,7-9,11,15H,6,10H2,2-4H3
InChIKeyKWAZNJQROPEAAS-UHFFFAOYSA-N
XLogP2.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.21
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

N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]propan-1-ol
CID 114985562
1-(3,4-dimethoxyphenyl)-N-prop-2-ynylpropan-2-amine
CID 43200513
N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 60882435
N-[(3,4-dimethoxyphenyl)methyl]octan-2-amine
CID 43085029
N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine
CID 115660206
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine
CID 114415529
1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol
CID 62234963
(2R)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4-phenylbutan-2-amine
CID 51989816
2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 60882437
1-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 57046449
2-[(3,4-dimethoxyphenyl)methylamino]-N-methylpropanamide
CID 43400841

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine (CID 115660255) is N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine is C#CCC(C)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine?
The InChIKey is KWAZNJQROPEAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-5-6-11(2)15-10-12-7-8-13(16-3)14(9-12)17-4/h1,7-9,11,15H,6,10H2,2-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine?
N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine has a molecular weight of 233.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine is sourced from PubChem (CID 115660255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).