5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol

C17H28N2O2 — CID 79590461

IUPAC5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol
SMILESCCCNC(C)c1ccc(N(C)C2CCOCC2)cc1O
InChIInChI=1S/C17H28N2O2/c1-4-9-18-13(2)16-6-5-15(12-17(16)20)19(3)14-7-10-21-11-8-14/h5-6,12-14,18,20H,4,7-11H2,1-3H3
InChIKeyDEKJBEHNXWOYBS-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.07
Rot. Bonds6

About 5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol

5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol (PubChem CID 79590461) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol.

Molecular Properties

Compound Name5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol
PubChem CID79590461
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol
SMILESCCCNC(C)c1ccc(N(C)C2CCOCC2)cc1O
InChIInChI=1S/C17H28N2O2/c1-4-9-18-13(2)16-6-5-15(12-17(16)20)19(3)14-7-10-21-11-8-14/h5-6,12-14,18,20H,4,7-11H2,1-3H3
InChIKeyDEKJBEHNXWOYBS-UHFFFAOYSA-N
XLogP3.07
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

5-[cyclopentylmethyl(methyl)amino]-2-[1-(propylamino)ethyl]phenol
CID 79591221
5-(N-methylanilino)-2-[1-(propylamino)ethyl]phenol
CID 79590195
5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol
CID 79603970
5-[2-hydroxyethyl(propyl)amino]-2-[1-(propylamino)ethyl]phenol
CID 79603717
5-[5-hydroxypentyl(methyl)amino]-2-[1-(propylamino)ethyl]phenol
CID 107200476
5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol
CID 79591202
N-methyl-N-(oxolan-3-yl)-6-[1-(propylamino)ethyl]pyridin-3-amine
CID 83127173
N-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine
CID 82968688
5-[cyclopropyl(ethyl)amino]-2-[1-(ethylamino)ethyl]phenol
CID 79600599
5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016
5-fluoro-2-[1-(propylamino)ethyl]phenol
CID 63064581
2-[1-(ethylamino)ethyl]-5-[methyl-(2-methylcyclohexyl)amino]phenol
CID 79590748

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol?
The IUPAC name of 5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol (CID 79590461) is 5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol.
What is the SMILES notation for 5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol?
The canonical SMILES for 5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol is CCCNC(C)c1ccc(N(C)C2CCOCC2)cc1O.
What is the InChIKey of 5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol?
The InChIKey is DEKJBEHNXWOYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-9-18-13(2)16-6-5-15(12-17(16)20)19(3)14-7-10-21-11-8-14/h5-6,12-14,18,20H,4,7-11H2,1-3H3.
What are the key properties of 5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol?
5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol has a molecular weight of 292.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol is sourced from PubChem (CID 79590461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).