2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine

C16H24N2O3 — CID 62116755

IUPAC2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine
SMILESCC(C)=CCOc1cc(CNC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-12(2)8-9-21-15-10-13(11-17-16(3,4)5)6-7-14(15)18(19)20/h6-8,10,17H,9,11H2,1-5H3
InChIKeyRBHSTZLZNHNPHC-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.83
Rot. Bonds6

About 2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine

2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine (PubChem CID 62116755) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine
PubChem CID62116755
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine
SMILESCC(C)=CCOc1cc(CNC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-12(2)8-9-21-15-10-13(11-17-16(3,4)5)6-7-14(15)18(19)20/h6-8,10,17H,9,11H2,1-5H3
InChIKeyRBHSTZLZNHNPHC-UHFFFAOYSA-N
XLogP3.83
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 66045430
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180
1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine
CID 76935869
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine
CID 114188720
N-[(4-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 55041393
1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
CID 103032761
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine
CID 63191055
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 63056015
2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921350
N-[[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116392

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine (CID 62116755) is 2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine is CC(C)=CCOc1cc(CNC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine?
The InChIKey is RBHSTZLZNHNPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)8-9-21-15-10-13(11-17-16(3,4)5)6-7-14(15)18(19)20/h6-8,10,17H,9,11H2,1-5H3.
What are the key properties of 2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine?
2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine has a molecular weight of 292.38 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine is sourced from PubChem (CID 62116755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).