N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine

C16H23NO2 — CID 104804498

IUPACN-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
SMILESCC#CCCOc1ccc(CNCCC)cc1OC
InChIInChI=1S/C16H23NO2/c1-4-6-7-11-19-15-9-8-14(12-16(15)18-3)13-17-10-5-2/h8-9,12,17H,5,7,10-11,13H2,1-3H3
InChIKeyHOJURFAZFTVVCO-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.99
Rot. Bonds8

About N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine

N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine (PubChem CID 104804498) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
PubChem CID104804498
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC NameN-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
SMILESCC#CCCOc1ccc(CNCCC)cc1OC
InChIInChI=1S/C16H23NO2/c1-4-6-7-11-19-15-9-8-14(12-16(15)18-3)13-17-10-5-2/h8-9,12,17H,5,7,10-11,13H2,1-3H3
InChIKeyHOJURFAZFTVVCO-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-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804351
N-[[3-methoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449780
N-[(3-fluoro-4-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 107689325
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
N-[[4-(ethoxymethoxy)-3-methoxyphenyl]methyl]propan-1-amine
CID 65369500
2-[(3-methoxy-4-propoxyphenyl)methylamino]ethanol
CID 29225754
N-[(4-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methoxyethanamine
CID 63056072
N-[(4-but-3-ynoxy-3-ethoxyphenyl)methyl]propan-1-amine
CID 60881839
N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
CID 104804987

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine (CID 104804498) is N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine is CC#CCCOc1ccc(CNCCC)cc1OC.
What is the InChIKey of N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine?
The InChIKey is HOJURFAZFTVVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-6-7-11-19-15-9-8-14(12-16(15)18-3)13-17-10-5-2/h8-9,12,17H,5,7,10-11,13H2,1-3H3.
What are the key properties of N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine?
N-[(3-methoxy-4-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-4-pent-3-ynoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 104804498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).