[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol

C16H24N2O4 — CID 133438137

IUPAC[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol
SMILESCC(C)C1OCCCC1CNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O4/c1-11(2)16-13(4-3-7-22-16)9-17-14-8-12(10-19)5-6-15(14)18(20)21/h5-6,8,11,13,16-17,19H,3-4,7,9-10H2,1-2H3
InChIKeyKNNCHCIAAXJDHJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.95
Rot. Bonds6

About [4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol

[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol (PubChem CID 133438137) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is [4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol.

Molecular Properties

Compound Name[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol
PubChem CID133438137
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol
SMILESCC(C)C1OCCCC1CNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O4/c1-11(2)16-13(4-3-7-22-16)9-17-14-8-12(10-19)5-6-15(14)18(20)21/h5-6,8,11,13,16-17,19H,3-4,7,9-10H2,1-2H3
InChIKeyKNNCHCIAAXJDHJ-UHFFFAOYSA-N
XLogP2.95
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.95
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'}

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Related Compounds

[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol
CID 133437876
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline
CID 133412116
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
[3-[(4-cyclopropylmorpholin-2-yl)methylamino]-4-nitrophenyl]methanol
CID 133437647
N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide
CID 133441776
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
CID 133438235
tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 134248212
1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol
CID 133437767
[2-[(5-chloro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115469733

Frequently Asked Questions

What is the IUPAC name of [4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol?
The IUPAC name of [4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol (CID 133438137) is [4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol.
What is the SMILES notation for [4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol?
The canonical SMILES for [4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol is CC(C)C1OCCCC1CNc1cc(CO)ccc1[N+](=O)[O-].
What is the InChIKey of [4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol?
The InChIKey is KNNCHCIAAXJDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11(2)16-13(4-3-7-22-16)9-17-14-8-12(10-19)5-6-15(14)18(20)21/h5-6,8,11,13,16-17,19H,3-4,7,9-10H2,1-2H3.
What are the key properties of [4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol?
[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol has a molecular weight of 308.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol is sourced from PubChem (CID 133438137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).