1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol

C17H24N2O2 — CID 110910791

IUPAC1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol
SMILESC#CCOc1ccccc1CNCC(O)CN1CCCC1
InChIInChI=1S/C17H24N2O2/c1-2-11-21-17-8-4-3-7-15(17)12-18-13-16(20)14-19-9-5-6-10-19/h1,3-4,7-8,16,18,20H,5-6,9-14H2
InChIKeyDVJDTZYGYXZKFH-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.24
Rot. Bonds8

About 1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol

1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 110910791) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID110910791
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol
SMILESC#CCOc1ccccc1CNCC(O)CN1CCCC1
InChIInChI=1S/C17H24N2O2/c1-2-11-21-17-8-4-3-7-15(17)12-18-13-16(20)14-19-9-5-6-10-19/h1,3-4,7-8,16,18,20H,5-6,9-14H2
InChIKeyDVJDTZYGYXZKFH-UHFFFAOYSA-N
XLogP1.24
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 28657649
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903
1-pyrrolidin-1-yl-3-(quinolin-8-ylmethylamino)propan-2-ol
CID 78986962
2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 113320318
2-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 43078385
2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile
CID 62646548
1-[(2-morpholin-4-ylphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110928639
(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 51634139
2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile
CID 66176329
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
1-(1-ethylpyrrolidin-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 43180690
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28618409

Frequently Asked Questions

What is the IUPAC name of 1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol (CID 110910791) is 1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol is C#CCOc1ccccc1CNCC(O)CN1CCCC1.
What is the InChIKey of 1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is DVJDTZYGYXZKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-11-21-17-8-4-3-7-15(17)12-18-13-16(20)14-19-9-5-6-10-19/h1,3-4,7-8,16,18,20H,5-6,9-14H2.
What are the key properties of 1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol?
1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 288.39 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 110910791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).