[3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol

C18H20N2O4 — CID 110011234

IUPAC[3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol
SMILESO=[N+]([O-])c1cccc(C(NCC2(CO)COC2)c2ccccc2)c1
InChIInChI=1S/C18H20N2O4/c21-11-18(12-24-13-18)10-19-17(14-5-2-1-3-6-14)15-7-4-8-16(9-15)20(22)23/h1-9,17,19,21H,10-13H2
InChIKeyWODZQLLLERPGMC-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.28
Rot. Bonds7

About [3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol

[3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol (PubChem CID 110011234) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol
PubChem CID110011234
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol
SMILESO=[N+]([O-])c1cccc(C(NCC2(CO)COC2)c2ccccc2)c1
InChIInChI=1S/C18H20N2O4/c21-11-18(12-24-13-18)10-19-17(14-5-2-1-3-6-14)15-7-4-8-16(9-15)20(22)23/h1-9,17,19,21H,10-13H2
InChIKeyWODZQLLLERPGMC-UHFFFAOYSA-N
XLogP2.28
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.28
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

[1-[[1-(3-nitrophenyl)ethylamino]methyl]cyclopentyl]methanol
CID 115358498
N-[(S)-(3-nitrophenyl)-phenylmethyl]formamide
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(2R)-N-benzhydryl-2-morpholin-4-yl-2-(3-nitrophenyl)acetamide
CID 27877890
(S)-(3-nitrophenyl)-phenylmethanol
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N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 103903337
N-benzhydryl-2-(3-nitrophenyl)-2-pyrrolidin-1-ylacetamide
CID 45146535
3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine
CID 75497993
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline
CID 101428358
[4-(3-nitroanilino)oxan-4-yl]methanol
CID 114170363

Frequently Asked Questions

What is the IUPAC name of [3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol?
The IUPAC name of [3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol (CID 110011234) is [3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol is O=[N+]([O-])c1cccc(C(NCC2(CO)COC2)c2ccccc2)c1.
What is the InChIKey of [3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol?
The InChIKey is WODZQLLLERPGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-11-18(12-24-13-18)10-19-17(14-5-2-1-3-6-14)15-7-4-8-16(9-15)20(22)23/h1-9,17,19,21H,10-13H2.
What are the key properties of [3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol?
[3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol has a molecular weight of 328.37 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 110011234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).