3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol

C13H20N2O3 — CID 111119239

IUPAC3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol
SMILESCC(C)(C)C(O)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O3/c1-13(2,3)12(16)9-14-8-10-4-6-11(7-5-10)15(17)18/h4-7,12,14,16H,8-9H2,1-3H3
InChIKeyYRSFURCVJUFPFZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds5

About 3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol

3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol (PubChem CID 111119239) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol
PubChem CID111119239
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol
SMILESCC(C)(C)C(O)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O3/c1-13(2,3)12(16)9-14-8-10-4-6-11(7-5-10)15(17)18/h4-7,12,14,16H,8-9H2,1-3H3
InChIKeyYRSFURCVJUFPFZ-UHFFFAOYSA-N
XLogP2.09
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
CID 66092473
2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 115757471
2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
CID 102609871
(2R)-2-methoxy-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 124603860
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
2-methyl-N-[(4-nitrophenyl)methyl]prop-2-en-1-amine
CID 62331333
2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 43399991
2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine
CID 43207961
1-(dimethylamino)-2-methyl-3-[(4-nitrophenyl)methylamino]propan-2-ol
CID 103838866
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 115605393

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol?
The IUPAC name of 3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol (CID 111119239) is 3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol.
What is the SMILES notation for 3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol?
The canonical SMILES for 3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol is CC(C)(C)C(O)CNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol?
The InChIKey is YRSFURCVJUFPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,3)12(16)9-14-8-10-4-6-11(7-5-10)15(17)18/h4-7,12,14,16H,8-9H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol?
3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol has a molecular weight of 252.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol is sourced from PubChem (CID 111119239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).