3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine

C12H18N2O3 — CID 81166304

IUPAC3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine
SMILESCOc1cc(CC(C)(C)CN)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-12(2,8-13)7-9-4-10(14(15)16)6-11(5-9)17-3/h4-6H,7-8,13H2,1-3H3
InChIKeyHEECNTKYKKZDHP-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.13
Rot. Bonds5

About 3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine

3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine (PubChem CID 81166304) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine
PubChem CID81166304
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine
SMILESCOc1cc(CC(C)(C)CN)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-12(2,8-13)7-9-4-10(14(15)16)6-11(5-9)17-3/h4-6H,7-8,13H2,1-3H3
InChIKeyHEECNTKYKKZDHP-UHFFFAOYSA-N
XLogP2.13
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
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-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148806
N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81155265
3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103993445
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine
CID 81186554
3-(3-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 86277152
1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
CID 81166737
(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750
[3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
CID 115337812
1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
CID 81154709
(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 81154996
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine (CID 81166304) is 3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine is COc1cc(CC(C)(C)CN)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine?
The InChIKey is HEECNTKYKKZDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,8-13)7-9-4-10(14(15)16)6-11(5-9)17-3/h4-6H,7-8,13H2,1-3H3.
What are the key properties of 3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine?
3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine has a molecular weight of 238.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 81166304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).