4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol

C13H21NO3 — CID 28726669

IUPAC4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol
SMILESCC(C)OCCCNCc1ccc(O)cc1O
InChIInChI=1S/C13H21NO3/c1-10(2)17-7-3-6-14-9-11-4-5-12(15)8-13(11)16/h4-5,8,10,14-16H,3,6-7,9H2,1-2H3
InChIKeyNSWVIRZZJDPFCK-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.00
Rot. Bonds7

About 4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol

4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol (PubChem CID 28726669) has the molecular formula C13H21NO3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol
PubChem CID28726669
Molecular FormulaC13H21NO3
Molecular Weight239.32 g/mol
Exact Mass239.15
IUPAC Name4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol
SMILESCC(C)OCCCNCc1ccc(O)cc1O
InChIInChI=1S/C13H21NO3/c1-10(2)17-7-3-6-14-9-11-4-5-12(15)8-13(11)16/h4-5,8,10,14-16H,3,6-7,9H2,1-2H3
InChIKeyNSWVIRZZJDPFCK-UHFFFAOYSA-N
XLogP2.00
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-hydroxypentylamino)methyl]benzene-1,3-diol
CID 107267932
4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol
CID 28726847
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
N-[(2,4-difluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726567
2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588313
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile
CID 115614389
N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726559
4-[(2-methoxypropylamino)methyl]benzene-1,3-diol
CID 102696377
4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol
CID 113321749
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol
CID 113232266

Frequently Asked Questions

What is the IUPAC name of 4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol (CID 28726669) is 4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol is CC(C)OCCCNCc1ccc(O)cc1O.
What is the InChIKey of 4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol?
The InChIKey is NSWVIRZZJDPFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(2)17-7-3-6-14-9-11-4-5-12(15)8-13(11)16/h4-5,8,10,14-16H,3,6-7,9H2,1-2H3.
What are the key properties of 4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol?
4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol has a molecular weight of 239.32 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 28726669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).