1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine

C15H24N2O3 — CID 62319650

IUPAC1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine
SMILESCCCNC(CCc1cccc([N+](=O)[O-])c1C)COC
InChIInChI=1S/C15H24N2O3/c1-4-10-16-14(11-20-3)9-8-13-6-5-7-15(12(13)2)17(18)19/h5-7,14,16H,4,8-11H2,1-3H3
InChIKeyRLTPTWNTGVUZLW-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.85
Rot. Bonds9

About 1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine

1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine (PubChem CID 62319650) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine
PubChem CID62319650
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine
SMILESCCCNC(CCc1cccc([N+](=O)[O-])c1C)COC
InChIInChI=1S/C15H24N2O3/c1-4-10-16-14(11-20-3)9-8-13-6-5-7-15(12(13)2)17(18)19/h5-7,14,16H,4,8-11H2,1-3H3
InChIKeyRLTPTWNTGVUZLW-UHFFFAOYSA-N
XLogP2.85
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.85
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

N-ethyl-4-(2-fluoro-3-nitrophenyl)-1-methoxybutan-2-amine
CID 107350053
1-cyclopropyl-3-(2-methyl-3-nitrophenyl)-N-propylpropan-1-amine
CID 63355442
4-(2-chloro-3-fluorophenyl)-1-methoxy-N-propylbutan-2-amine
CID 112652674
4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine
CID 115980842
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine
CID 62320198
4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide
CID 63041100
N-[2-(2-methyl-3-nitrophenyl)ethoxy]methanimine
CID 141443680
5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine
CID 103388500
N-[2-(2-nitrophenyl)ethyl]pentan-3-amine
CID 55145860
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 43591038

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine?
The IUPAC name of 1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine (CID 62319650) is 1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine.
What is the SMILES notation for 1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine?
The canonical SMILES for 1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine is CCCNC(CCc1cccc([N+](=O)[O-])c1C)COC.
What is the InChIKey of 1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine?
The InChIKey is RLTPTWNTGVUZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-10-16-14(11-20-3)9-8-13-6-5-7-15(12(13)2)17(18)19/h5-7,14,16H,4,8-11H2,1-3H3.
What are the key properties of 1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine?
1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine has a molecular weight of 280.37 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine is sourced from PubChem (CID 62319650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).