4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol

C18H24N2O4 — CID 111468026

IUPAC4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol
SMILESCC(O)CC(C)(C)CNCc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H24N2O4/c1-13(21)10-18(2,3)12-19-11-14-8-9-17(24-14)15-6-4-5-7-16(15)20(22)23/h4-9,13,19,21H,10-12H2,1-3H3
InChIKeyDAINBUFUFMNYTB-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.74
Rot. Bonds8

About 4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol

4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol (PubChem CID 111468026) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol.

Molecular Properties

Compound Name4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol
PubChem CID111468026
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol
SMILESCC(O)CC(C)(C)CNCc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H24N2O4/c1-13(21)10-18(2,3)12-19-11-14-8-9-17(24-14)15-6-4-5-7-16(15)20(22)23/h4-9,13,19,21H,10-12H2,1-3H3
InChIKeyDAINBUFUFMNYTB-UHFFFAOYSA-N
XLogP3.74
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.74
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

5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile
CID 119115331
[5-(2-nitrophenyl)furan-2-yl]methanamine
CID 82114007
2-amino-3-[5-(2-nitrophenyl)furan-2-yl]propanoic acid
CID 170879545
5-(furan-2-ylmethylamino)-4,4-dimethylpentan-2-ol
CID 111467857
3-[5-(2-nitrophenyl)furan-2-yl]propan-1-amine
CID 170878491
N-methyl-N-[[5-(2-nitrophenyl)furan-2-yl]methyl]butan-1-amine
CID 30980271
1-[5-(2-nitrophenyl)furan-2-yl]ethanone
CID 2755858
5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol
CID 111467891
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
N,1-dimethyl-N-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-4-amine
CID 782059
N-(4-hydroxy-2,2-dimethylpentyl)-3-(5-phenylfuran-2-yl)propanamide
CID 111480285
4-[(2-fluoro-3-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146699

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol?
The IUPAC name of 4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol (CID 111468026) is 4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol.
What is the SMILES notation for 4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol?
The canonical SMILES for 4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol is CC(O)CC(C)(C)CNCc1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol?
The InChIKey is DAINBUFUFMNYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-13(21)10-18(2,3)12-19-11-14-8-9-17(24-14)15-6-4-5-7-16(15)20(22)23/h4-9,13,19,21H,10-12H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol?
4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol has a molecular weight of 332.40 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol is sourced from PubChem (CID 111468026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).