1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol

C19H23NO3 — CID 111468426

IUPAC1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
SMILESC#CCCOc1ccc(CNCC(C)(O)c2ccc(C)o2)cc1
InChIInChI=1S/C19H23NO3/c1-4-5-12-22-17-9-7-16(8-10-17)13-20-14-19(3,21)18-11-6-15(2)23-18/h1,6-11,20-21H,5,12-14H2,2-3H3
InChIKeyIWONFAZGHKMHKW-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.99
Rot. Bonds8

About 1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol

1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol (PubChem CID 111468426) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
PubChem CID111468426
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
SMILESC#CCCOc1ccc(CNCC(C)(O)c2ccc(C)o2)cc1
InChIInChI=1S/C19H23NO3/c1-4-5-12-22-17-9-7-16(8-10-17)13-20-14-19(3,21)18-11-6-15(2)23-18/h1,6-11,20-21H,5,12-14H2,2-3H3
InChIKeyIWONFAZGHKMHKW-UHFFFAOYSA-N
XLogP2.99
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(4-fluorophenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468365
1-[(3,5-difluorophenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 109482142
1-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468379
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468364
1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468543
2-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 111468367
1-[(2-methoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468456
2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
CID 111468398
2-(furan-2-yl)-1-[(4-methoxyphenyl)methylamino]propan-2-ol
CID 111468637
1-[(2-bromophenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468482
2-(5-methylfuran-2-yl)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]propan-2-ol
CID 111468470
4-(4-fluorophenoxy)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]butanamide
CID 111481140

Frequently Asked Questions

What is the IUPAC name of 1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol?
The IUPAC name of 1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol (CID 111468426) is 1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol.
What is the SMILES notation for 1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol?
The canonical SMILES for 1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol is C#CCCOc1ccc(CNCC(C)(O)c2ccc(C)o2)cc1.
What is the InChIKey of 1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol?
The InChIKey is IWONFAZGHKMHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-4-5-12-22-17-9-7-16(8-10-17)13-20-14-19(3,21)18-11-6-15(2)23-18/h1,6-11,20-21H,5,12-14H2,2-3H3.
What are the key properties of 1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol?
1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol has a molecular weight of 313.40 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol is sourced from PubChem (CID 111468426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).