[3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol

C17H19N3O4 — CID 133438636

IUPAC[3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1NCc1ccnc(OC2CCC2)c1
InChIInChI=1S/C17H19N3O4/c21-11-13-4-5-16(20(22)23)15(8-13)19-10-12-6-7-18-17(9-12)24-14-2-1-3-14/h4-9,14,19,21H,1-3,10-11H2
InChIKeyWRXUWPHTRJHGHY-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.03
Rot. Bonds7

About [3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol

[3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol (PubChem CID 133438636) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is [3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol
PubChem CID133438636
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name[3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1NCc1ccnc(OC2CCC2)c1
InChIInChI=1S/C17H19N3O4/c21-11-13-4-5-16(20(22)23)15(8-13)19-10-12-6-7-18-17(9-12)24-14-2-1-3-14/h4-9,14,19,21H,1-3,10-11H2
InChIKeyWRXUWPHTRJHGHY-UHFFFAOYSA-N
XLogP3.03
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline
CID 133415640
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
[3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol
CID 133437637
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide
CID 133441776
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
CID 133438235
1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol
CID 133438068
3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133437830
[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol
CID 133438137
2-cyclobutyloxy-4-ethylpyridine
CID 118553785

Frequently Asked Questions

What is the IUPAC name of [3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol?
The IUPAC name of [3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol (CID 133438636) is [3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol is O=[N+]([O-])c1ccc(CO)cc1NCc1ccnc(OC2CCC2)c1.
What is the InChIKey of [3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol?
The InChIKey is WRXUWPHTRJHGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-11-13-4-5-16(20(22)23)15(8-13)19-10-12-6-7-18-17(9-12)24-14-2-1-3-14/h4-9,14,19,21H,1-3,10-11H2.
What are the key properties of [3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol?
[3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol has a molecular weight of 329.36 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol is sourced from PubChem (CID 133438636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).