5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol

C17H30N2O — CID 79603970

IUPAC5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol
SMILESCCCNC(C)c1ccc(N(C)CCC(C)C)cc1O
InChIInChI=1S/C17H30N2O/c1-6-10-18-14(4)16-8-7-15(12-17(16)20)19(5)11-9-13(2)3/h7-8,12-14,18,20H,6,9-11H2,1-5H3
InChIKeyBNTJMNZQERMVLF-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.94
Rot. Bonds8

About 5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol

5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol (PubChem CID 79603970) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol.

Molecular Properties

Compound Name5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol
PubChem CID79603970
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol
SMILESCCCNC(C)c1ccc(N(C)CCC(C)C)cc1O
InChIInChI=1S/C17H30N2O/c1-6-10-18-14(4)16-8-7-15(12-17(16)20)19(5)11-9-13(2)3/h7-8,12-14,18,20H,6,9-11H2,1-5H3
InChIKeyBNTJMNZQERMVLF-UHFFFAOYSA-N
XLogP3.94
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-hydroxypentyl(methyl)amino]-2-[1-(propylamino)ethyl]phenol
CID 107200476
5-[cyclopentylmethyl(methyl)amino]-2-[1-(propylamino)ethyl]phenol
CID 79591221
5-[2-hydroxyethyl(propyl)amino]-2-[1-(propylamino)ethyl]phenol
CID 79603717
5-(N-methylanilino)-2-[1-(propylamino)ethyl]phenol
CID 79590195
5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol
CID 79590461
2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol
CID 79603229
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-methylbutan-2-yl)amino]phenol
CID 79603823
N-methyl-N-(3-methylbutyl)-6-[1-(propylamino)propyl]pyridin-3-amine
CID 115939346
5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol
CID 79591202
2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol
CID 104582213

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol?
The IUPAC name of 5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol (CID 79603970) is 5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol.
What is the SMILES notation for 5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol?
The canonical SMILES for 5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol is CCCNC(C)c1ccc(N(C)CCC(C)C)cc1O.
What is the InChIKey of 5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol?
The InChIKey is BNTJMNZQERMVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-6-10-18-14(4)16-8-7-15(12-17(16)20)19(5)11-9-13(2)3/h7-8,12-14,18,20H,6,9-11H2,1-5H3.
What are the key properties of 5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol?
5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol has a molecular weight of 278.44 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol is sourced from PubChem (CID 79603970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).