[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol

C17H26N2O4 — CID 133437876

IUPAC[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol
SMILESCC(C)(C)C1OCCCC1CNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N2O4/c1-17(2,3)16-13(5-4-8-23-16)10-18-14-9-12(11-20)6-7-15(14)19(21)22/h6-7,9,13,16,18,20H,4-5,8,10-11H2,1-3H3
InChIKeyRAINEDIBHLXYJY-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.34
Rot. Bonds5

About [3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol

[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol (PubChem CID 133437876) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is [3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol
PubChem CID133437876
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol
SMILESCC(C)(C)C1OCCCC1CNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N2O4/c1-17(2,3)16-13(5-4-8-23-16)10-18-14-9-12(11-20)6-7-15(14)19(21)22/h6-7,9,13,16,18,20H,4-5,8,10-11H2,1-3H3
InChIKeyRAINEDIBHLXYJY-UHFFFAOYSA-N
XLogP3.34
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol
CID 133438137
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133308930
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402070
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
[3-[(4-cyclopropylmorpholin-2-yl)methylamino]-4-nitrophenyl]methanol
CID 133437647
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111622941
N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine
CID 133308990
N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine
CID 133308946
N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
CID 106495759
[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
CID 133438235

Frequently Asked Questions

What is the IUPAC name of [3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol?
The IUPAC name of [3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol (CID 133437876) is [3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol is CC(C)(C)C1OCCCC1CNc1cc(CO)ccc1[N+](=O)[O-].
What is the InChIKey of [3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol?
The InChIKey is RAINEDIBHLXYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)16-13(5-4-8-23-16)10-18-14-9-12(11-20)6-7-15(14)19(21)22/h6-7,9,13,16,18,20H,4-5,8,10-11H2,1-3H3.
What are the key properties of [3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol?
[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol has a molecular weight of 322.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol is sourced from PubChem (CID 133437876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).