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

C16H26N2O — CID 115630567

IUPAC3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol
SMILESCC(C)C(O)CNCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H26N2O/c1-13(2)16(19)12-17-11-14-5-7-15(8-6-14)18-9-3-4-10-18/h5-8,13,16-17,19H,3-4,9-12H2,1-2H3
InChIKeyRFNPDBPYUFGOMK-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.39
Rot. Bonds6

About 3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol

3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol (PubChem CID 115630567) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol
PubChem CID115630567
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol
SMILESCC(C)C(O)CNCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H26N2O/c1-13(2)16(19)12-17-11-14-5-7-15(8-6-14)18-9-3-4-10-18/h5-8,13,16-17,19H,3-4,9-12H2,1-2H3
InChIKeyRFNPDBPYUFGOMK-UHFFFAOYSA-N
XLogP2.39
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

3-methyl-1-[(4-morpholin-4-ylphenyl)methylamino]butan-2-ol
CID 111422027
1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol
CID 103731452
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
N-[(4-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 7060595
3-methyl-2-[(4-piperidin-1-ylphenyl)methylamino]butan-1-ol
CID 79254755
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine
CID 54913869
2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 112722137
1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol
CID 103876281
N-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63059986
2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine
CID 115614908
3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine
CID 115594019
2-methylsulfanyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 63001311

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol?
The IUPAC name of 3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol (CID 115630567) is 3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol.
What is the SMILES notation for 3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol?
The canonical SMILES for 3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol is CC(C)C(O)CNCc1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol?
The InChIKey is RFNPDBPYUFGOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-13(2)16(19)12-17-11-14-5-7-15(8-6-14)18-9-3-4-10-18/h5-8,13,16-17,19H,3-4,9-12H2,1-2H3.
What are the key properties of 3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol?
3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol has a molecular weight of 262.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol is sourced from PubChem (CID 115630567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).