1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol

C13H21N3O3 — CID 103838849

IUPAC1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol
SMILESCN(C)CC(C)(O)CNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-13(17,10-15(2)3)9-14-8-11-6-4-5-7-12(11)16(18)19/h4-7,14,17H,8-10H2,1-3H3
InChIKeyVFUHHCYUVKCUAZ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.00
Rot. Bonds7

About 1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol

1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol (PubChem CID 103838849) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol
PubChem CID103838849
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol
SMILESCN(C)CC(C)(O)CNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-13(17,10-15(2)3)9-14-8-11-6-4-5-7-12(11)16(18)19/h4-7,14,17H,8-10H2,1-3H3
InChIKeyVFUHHCYUVKCUAZ-UHFFFAOYSA-N
XLogP1.00
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.00
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

N,N,2,2-tetramethyl-N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 28572568
1-(dimethylamino)-2-methyl-3-[(4-nitrophenyl)methylamino]propan-2-ol
CID 103838866
N,2,2-trimethyl-3-[(2-nitrophenyl)methylamino]propanamide
CID 103824411
N-[2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenyl]acetamide
CID 103838945
1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
N-(2-hydroxy-2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 65110200
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62635543
1-(dimethylamino)-2-methyl-3-(5-methyl-2-nitroanilino)propan-2-ol
CID 103837715
4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol
CID 106255429
3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1H-quinolin-2-one
CID 103839029

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol (CID 103838849) is 1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol is CN(C)CC(C)(O)CNCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol?
The InChIKey is VFUHHCYUVKCUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-13(17,10-15(2)3)9-14-8-11-6-4-5-7-12(11)16(18)19/h4-7,14,17H,8-10H2,1-3H3.
What are the key properties of 1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol?
1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol has a molecular weight of 267.33 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol is sourced from PubChem (CID 103838849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).