2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol

C17H29NO2 — CID 107712006

IUPAC2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol
SMILESCCC(CC)N(CC(C)C)C(C)c1c(O)cccc1O
InChIInChI=1S/C17H29NO2/c1-6-14(7-2)18(11-12(3)4)13(5)17-15(19)9-8-10-16(17)20/h8-10,12-14,19-20H,6-7,11H2,1-5H3
InChIKeyTWWINQBHMJPCAX-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.31
Rot. Bonds7

About 2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol

2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol (PubChem CID 107712006) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol
PubChem CID107712006
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol
SMILESCCC(CC)N(CC(C)C)C(C)c1c(O)cccc1O
InChIInChI=1S/C17H29NO2/c1-6-14(7-2)18(11-12(3)4)13(5)17-15(19)9-8-10-16(17)20/h8-10,12-14,19-20H,6-7,11H2,1-5H3
InChIKeyTWWINQBHMJPCAX-UHFFFAOYSA-N
XLogP4.31
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol
CID 107711717
2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol
CID 107711825
2-[1-[2-methoxyethyl(2-methylpropyl)amino]ethyl]benzene-1,3-diol
CID 107711784
2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol
CID 107711667
2-[1-[ethyl(propyl)amino]ethyl]benzene-1,3-diol
CID 107711720
1-(3-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 79483927
2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid
CID 107711518
3,3,3-trifluoro-2-N-(2-methylpropyl)-2-N-pentan-3-ylpropane-1,2-diamine
CID 79483506
benzene;2,3-di(butan-2-yl)phenol
CID 67178643
4-methyl-2-[1-[2-methylpropyl(propan-2-yl)amino]ethyl]phenol
CID 82985809
2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol
CID 107711428
2-[1-(4-fluoro-N-methylanilino)ethyl]benzene-1,3-diol
CID 107711798

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol (CID 107712006) is 2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol is CCC(CC)N(CC(C)C)C(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol?
The InChIKey is TWWINQBHMJPCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-6-14(7-2)18(11-12(3)4)13(5)17-15(19)9-8-10-16(17)20/h8-10,12-14,19-20H,6-7,11H2,1-5H3.
What are the key properties of 2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol?
2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol has a molecular weight of 279.42 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107712006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).