2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol

C16H27NO3 — CID 64803814

IUPAC2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol
SMILESCCCNC(C)(CO)CCOCCOc1ccccc1
InChIInChI=1S/C16H27NO3/c1-3-10-17-16(2,14-18)9-11-19-12-13-20-15-7-5-4-6-8-15/h4-8,17-18H,3,9-14H2,1-2H3
InChIKeyXMLIKAYTBLUVFQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.22
Rot. Bonds11

About 2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol

2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol (PubChem CID 64803814) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol.

Molecular Properties

Compound Name2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol
PubChem CID64803814
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol
SMILESCCCNC(C)(CO)CCOCCOc1ccccc1
InChIInChI=1S/C16H27NO3/c1-3-10-17-16(2,14-18)9-11-19-12-13-20-15-7-5-4-6-8-15/h4-8,17-18H,3,9-14H2,1-2H3
InChIKeyXMLIKAYTBLUVFQ-UHFFFAOYSA-N
XLogP2.22
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-phenoxy-2-(propylamino)hexan-1-ol
CID 64803943
2-methyl-4-(2-phenoxyethoxy)-2-(propan-2-ylamino)butan-1-ol
CID 64802154
2-(ethylamino)-2-methyl-3-(2-phenoxyethoxy)propan-1-ol
CID 64803815
5-(4-fluorophenoxy)-2-methyl-2-(propylamino)pentan-1-ol
CID 64803546
4-(2,6-dimethoxyphenoxy)-2-methyl-2-(propylamino)butan-1-ol
CID 64803042
5-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propylamino)pentan-1-ol
CID 64811409
3-(2-phenoxyethoxy)-N-propylpropan-1-amine
CID 55133853
2-methyl-2-(methylamino)-5-phenoxypentan-1-ol
CID 64803953
3-(4-fluorophenoxy)-2-methyl-2-(propylamino)propan-1-ol
CID 64803556
4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)butan-1-ol
CID 82009789
3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol
CID 66227107
4-(4-tert-butylphenoxy)-2-(ethylamino)-2-methylbutan-1-ol
CID 64802883

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol?
The IUPAC name of 2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol (CID 64803814) is 2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol.
What is the SMILES notation for 2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol?
The canonical SMILES for 2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol is CCCNC(C)(CO)CCOCCOc1ccccc1.
What is the InChIKey of 2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol?
The InChIKey is XMLIKAYTBLUVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-10-17-16(2,14-18)9-11-19-12-13-20-15-7-5-4-6-8-15/h4-8,17-18H,3,9-14H2,1-2H3.
What are the key properties of 2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol?
2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol has a molecular weight of 281.40 g/mol, XLogP of 2.22, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-phenoxyethoxy)-2-(propylamino)butan-1-ol is sourced from PubChem (CID 64803814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).