N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine

C16H23NO2 — CID 104804602

IUPACN-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
SMILESCC#CCCOc1c(CNCCC)cccc1OC
InChIInChI=1S/C16H23NO2/c1-4-6-7-12-19-16-14(13-17-11-5-2)9-8-10-15(16)18-3/h8-10,17H,5,7,11-13H2,1-3H3
InChIKeyJJPAQYFLOHPPJK-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.99
Rot. Bonds8

About N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine

N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine (PubChem CID 104804602) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
PubChem CID104804602
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC NameN-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
SMILESCC#CCCOc1c(CNCCC)cccc1OC
InChIInChI=1S/C16H23NO2/c1-4-6-7-12-19-16-14(13-17-11-5-2)9-8-10-15(16)18-3/h8-10,17H,5,7,11-13H2,1-3H3
InChIKeyJJPAQYFLOHPPJK-UHFFFAOYSA-N
XLogP2.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(3-methoxy-2-octoxyphenyl)methyl]propan-1-amine
CID 54804925
N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 4717511
2-methoxy-N-[(3-methoxy-2-propoxyphenyl)methyl]ethanamine
CID 39356672
4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65246924
N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 63775094
N-[[2-(2-ethylbutoxy)-3-methoxyphenyl]methyl]propan-1-amine
CID 82927622
N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804351
N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54847674
N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804498
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43388382
4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile
CID 60881898

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine (CID 104804602) is N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine is CC#CCCOc1c(CNCCC)cccc1OC.
What is the InChIKey of N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine?
The InChIKey is JJPAQYFLOHPPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-6-7-12-19-16-14(13-17-11-5-2)9-8-10-15(16)18-3/h8-10,17H,5,7,11-13H2,1-3H3.
What are the key properties of N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine?
N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine has a molecular weight of 261.36 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 104804602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).