3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol

C17H29NO2 — CID 114492299

IUPAC3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol
SMILESCCCNCc1cccc(C)c1OCC(O)(CC)CC
InChIInChI=1S/C17H29NO2/c1-5-11-18-12-15-10-8-9-14(4)16(15)20-13-17(19,6-2)7-3/h8-10,18-19H,5-7,11-13H2,1-4H3
InChIKeyQKBBHGKJJUKNCM-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.42
Rot. Bonds9

About 3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol

3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol (PubChem CID 114492299) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol
PubChem CID114492299
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol
SMILESCCCNCc1cccc(C)c1OCC(O)(CC)CC
InChIInChI=1S/C17H29NO2/c1-5-11-18-12-15-10-8-9-14(4)16(15)20-13-17(19,6-2)7-3/h8-10,18-19H,5-7,11-13H2,1-4H3
InChIKeyQKBBHGKJJUKNCM-UHFFFAOYSA-N
XLogP3.42
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.42
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

3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol
CID 114491559
3-[[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]methyl]pentan-3-ol
CID 114492355
methyl 3-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
CID 112609166
3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]phenol
CID 115952789
1-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]cyclopentan-1-ol
CID 115952861
N-ethyl-3-[2-methyl-6-(propylaminomethyl)phenoxy]propanamide
CID 115952878
2-[2-methyl-6-(propylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 115952813
N-[(2-ethoxy-3-methylphenyl)methyl]ethanamine
CID 97179094
N-[[3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 112609224
N-methyl-2-[2-methyl-6-(propylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 115952798
N-[[2-(2,6-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 43282629
3-[[2-ethoxy-6-(methylaminomethyl)phenoxy]methyl]pentan-3-ol
CID 114491680

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol?
The IUPAC name of 3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol (CID 114492299) is 3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol?
The canonical SMILES for 3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol is CCCNCc1cccc(C)c1OCC(O)(CC)CC.
What is the InChIKey of 3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol?
The InChIKey is QKBBHGKJJUKNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-5-11-18-12-15-10-8-9-14(4)16(15)20-13-17(19,6-2)7-3/h8-10,18-19H,5-7,11-13H2,1-4H3.
What are the key properties of 3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol?
3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol has a molecular weight of 279.42 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol is sourced from PubChem (CID 114492299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).