N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine

C16H23NO2 — CID 104804351

IUPACN-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
SMILESCC#CCCOc1ccc(OC)cc1CNCCC
InChIInChI=1S/C16H23NO2/c1-4-6-7-11-19-16-9-8-15(18-3)12-14(16)13-17-10-5-2/h8-9,12,17H,5,7,10-11,13H2,1-3H3
InChIKeyXYQUIRWQZOLOIO-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.99
Rot. Bonds8

About N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine

N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine (PubChem CID 104804351) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
PubChem CID104804351
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC NameN-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
SMILESCC#CCCOc1ccc(OC)cc1CNCCC
InChIInChI=1S/C16H23NO2/c1-4-6-7-11-19-16-9-8-15(18-3)12-14(16)13-17-10-5-2/h8-9,12,17H,5,7,10-11,13H2,1-3H3
InChIKeyXYQUIRWQZOLOIO-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-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]propan-1-amine
CID 80698832
N-[[5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]propan-1-amine
CID 115942152
N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804498
N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804602
1-[4-methoxy-2-(propylaminomethyl)phenoxy]-2-methylpropan-2-ol
CID 60880225
N-[[5-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 60880606
N-[[5-methoxy-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 61491744
N-[[2-(cyclopentylmethoxy)-5-methoxyphenyl]methyl]propan-1-amine
CID 61342420
2-[4-methoxy-2-(propylaminomethyl)phenoxy]-N-propylacetamide
CID 43276397
5-[4-methoxy-2-[(2-methoxyethylamino)methyl]phenoxy]pentanenitrile
CID 63063532
N-[[5-methoxy-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60877961
2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65479511

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine (CID 104804351) is N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine is CC#CCCOc1ccc(OC)cc1CNCCC.
What is the InChIKey of N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine?
The InChIKey is XYQUIRWQZOLOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-6-7-11-19-16-9-8-15(18-3)12-14(16)13-17-10-5-2/h8-9,12,17H,5,7,10-11,13H2,1-3H3.
What are the key properties of N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine?
N-[(5-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-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 104804351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).