N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine

C13H16N2O3 — CID 81155265

IUPACN-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c1-5-13(2,3)14-9-10-6-11(15(16)17)8-12(7-10)18-4/h1,6-8,14H,9H2,2-4H3
InChIKeyMBIUGJYIVQWMEV-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.10
Rot. Bonds5

About N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine

N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine (PubChem CID 81155265) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound NameN-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine
PubChem CID81155265
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c1-5-13(2,3)14-9-10-6-11(15(16)17)8-12(7-10)18-4/h1,6-8,14H,9H2,2-4H3
InChIKeyMBIUGJYIVQWMEV-UHFFFAOYSA-N
XLogP2.10
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.10
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103993445
3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 81166304
1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
CID 81154709
3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 81146123
2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107598994
2,3-difluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146149
N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 115356370
N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine
CID 81155058
N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine
CID 116643816
N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
CID 81145275
4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline
CID 81144956
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine?
The IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine (CID 81155265) is N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine.
What is the SMILES notation for N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine?
The canonical SMILES for N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine is C#CC(C)(C)NCc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine?
The InChIKey is MBIUGJYIVQWMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-5-13(2,3)14-9-10-6-11(15(16)17)8-12(7-10)18-4/h1,6-8,14H,9H2,2-4H3.
What are the key properties of N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine?
N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine has a molecular weight of 248.28 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 81155265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).