4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol

C16H27NO3 — CID 114331765

IUPAC4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol
SMILESCC(C)CCCOCC(O)CNCc1ccc(O)cc1
InChIInChI=1S/C16H27NO3/c1-13(2)4-3-9-20-12-16(19)11-17-10-14-5-7-15(18)8-6-14/h5-8,13,16-19H,3-4,9-12H2,1-2H3
InChIKeyYCIMUHMAZYCQII-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.30
Rot. Bonds10

About 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol

4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol (PubChem CID 114331765) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol
PubChem CID114331765
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol
SMILESCC(C)CCCOCC(O)CNCc1ccc(O)cc1
InChIInChI=1S/C16H27NO3/c1-13(2)4-3-9-20-12-16(19)11-17-10-14-5-7-15(18)8-6-14/h5-8,13,16-19H,3-4,9-12H2,1-2H3
InChIKeyYCIMUHMAZYCQII-UHFFFAOYSA-N
XLogP2.30
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol
CID 60632996
1-butoxy-3-[(4-ethylphenyl)methylamino]propan-2-ol
CID 107263166
1-(4-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900494
1-(4-methylpentoxy)-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60633849
1-[[4-(aminomethyl)phenyl]methylamino]-3-butoxypropan-2-ol
CID 101292365
1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol
CID 63306347
1-(4-methylpentoxy)-3-[(3-methyl-4-pyridinyl)methylamino]propan-2-ol
CID 114699671
1-(4-methylpentoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585726
1-(2-ethoxyethoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632375
1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol
CID 101292349
1-hexoxy-3-(pyridin-4-ylmethylamino)propan-2-ol
CID 60633945
1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol
CID 60971092

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol?
The IUPAC name of 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol (CID 114331765) is 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol.
What is the SMILES notation for 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol?
The canonical SMILES for 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol is CC(C)CCCOCC(O)CNCc1ccc(O)cc1.
What is the InChIKey of 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol?
The InChIKey is YCIMUHMAZYCQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-13(2)4-3-9-20-12-16(19)11-17-10-14-5-7-15(18)8-6-14/h5-8,13,16-19H,3-4,9-12H2,1-2H3.
What are the key properties of 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol?
4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol has a molecular weight of 281.40 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol is sourced from PubChem (CID 114331765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).