2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol

C16H27NO2 — CID 114491573

IUPAC2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol
SMILESCCCNCc1ccc(OCC(C)(O)C(C)C)cc1
InChIInChI=1S/C16H27NO2/c1-5-10-17-11-14-6-8-15(9-7-14)19-12-16(4,18)13(2)3/h6-9,13,17-18H,5,10-12H2,1-4H3
InChIKeyJZDNGKNTKAWSGI-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.97
Rot. Bonds8

About 2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol

2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol (PubChem CID 114491573) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol.

Molecular Properties

Compound Name2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol
PubChem CID114491573
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol
SMILESCCCNCc1ccc(OCC(C)(O)C(C)C)cc1
InChIInChI=1S/C16H27NO2/c1-5-10-17-11-14-6-8-15(9-7-14)19-12-16(4,18)13(2)3/h6-9,13,17-18H,5,10-12H2,1-4H3
InChIKeyJZDNGKNTKAWSGI-UHFFFAOYSA-N
XLogP2.97
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol
CID 114492193
3-methyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol
CID 114249399
2-[4-(propylaminomethyl)phenoxy]ethanol
CID 17213252
2,3-dimethyl-1-phenoxybutan-2-ol
CID 114447731
N-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]propan-1-amine
CID 62452923
1-[4-[(2-methoxyethylamino)methyl]phenoxy]-2-methylbutan-2-ol
CID 114491978
2-methyl-3-[4-(propylaminomethyl)phenoxy]propanamide
CID 43311872
3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol
CID 114491976
2-methyl-1-[4-[3-(propylamino)butyl]phenoxy]propan-2-ol
CID 60881953
N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735
N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine
CID 54572902
2-methyl-1-(4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol
CID 66334410

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol?
The IUPAC name of 2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol (CID 114491573) is 2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol.
What is the SMILES notation for 2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol?
The canonical SMILES for 2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol is CCCNCc1ccc(OCC(C)(O)C(C)C)cc1.
What is the InChIKey of 2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol?
The InChIKey is JZDNGKNTKAWSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-10-17-11-14-6-8-15(9-7-14)19-12-16(4,18)13(2)3/h6-9,13,17-18H,5,10-12H2,1-4H3.
What are the key properties of 2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol?
2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol has a molecular weight of 265.40 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol is sourced from PubChem (CID 114491573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).