1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol

C16H26N2O2 — CID 103876281

IUPAC1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol
SMILESCOCC(O)CCNCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H26N2O2/c1-20-13-16(19)8-9-17-12-14-4-6-15(7-5-14)18-10-2-3-11-18/h4-7,16-17,19H,2-3,8-13H2,1H3
InChIKeySWUFUXHQFILYSG-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.77
Rot. Bonds8

About 1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol

1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol (PubChem CID 103876281) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol
PubChem CID103876281
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol
SMILESCOCC(O)CCNCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H26N2O2/c1-20-13-16(19)8-9-17-12-14-4-6-15(7-5-14)18-10-2-3-11-18/h4-7,16-17,19H,2-3,8-13H2,1H3
InChIKeySWUFUXHQFILYSG-UHFFFAOYSA-N
XLogP1.77
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dimethylamino)phenyl]methylamino]-1-methoxybutan-2-ol
CID 103876190
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine
CID 54913869
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
1-[1-[4-[(2-methoxyethylamino)methyl]phenyl]pyrrolidin-3-yl]ethanol
CID 115965705
1-methoxy-3-(4-piperidin-1-ylanilino)propan-2-ol
CID 63929256
1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol
CID 103876257
3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol
CID 115630567
3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine
CID 115594019
N-[(4-piperidin-1-ylphenyl)methyl]butan-1-amine
CID 29042784
2-methylsulfanyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 63001311
2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43767984
4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol
CID 103953827

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol?
The IUPAC name of 1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol (CID 103876281) is 1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol.
What is the SMILES notation for 1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol?
The canonical SMILES for 1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol is COCC(O)CCNCc1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol?
The InChIKey is SWUFUXHQFILYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-20-13-16(19)8-9-17-12-14-4-6-15(7-5-14)18-10-2-3-11-18/h4-7,16-17,19H,2-3,8-13H2,1H3.
What are the key properties of 1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol?
1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol has a molecular weight of 278.40 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol is sourced from PubChem (CID 103876281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).