2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol

C12H19NO3 — CID 156826757

IUPAC2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol
SMILESCCC(COC)c1ccc(O)c(C(N)O)c1
InChIInChI=1S/C12H19NO3/c1-3-8(7-16-2)9-4-5-11(14)10(6-9)12(13)15/h4-6,8,12,14-15H,3,7,13H2,1-2H3
InChIKeyPOZMYWDMFVNQOV-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.48
Rot. Bonds5

About 2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol

2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol (PubChem CID 156826757) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol.

Molecular Properties

Compound Name2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol
PubChem CID156826757
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol
SMILESCCC(COC)c1ccc(O)c(C(N)O)c1
InChIInChI=1S/C12H19NO3/c1-3-8(7-16-2)9-4-5-11(14)10(6-9)12(13)15/h4-6,8,12,14-15H,3,7,13H2,1-2H3
InChIKeyPOZMYWDMFVNQOV-UHFFFAOYSA-N
XLogP1.48
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol?
The IUPAC name of 2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol (CID 156826757) is 2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol.
What is the SMILES notation for 2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol?
The canonical SMILES for 2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol is CCC(COC)c1ccc(O)c(C(N)O)c1.
What is the InChIKey of 2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol?
The InChIKey is POZMYWDMFVNQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-8(7-16-2)9-4-5-11(14)10(6-9)12(13)15/h4-6,8,12,14-15H,3,7,13H2,1-2H3.
What are the key properties of 2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol?
2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol has a molecular weight of 225.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(hydroxy)methyl]-4-(1-methoxybutan-2-yl)phenol is sourced from PubChem (CID 156826757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).