1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine

C13H20N2O3 — CID 63676901

IUPAC1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H20N2O3/c1-4-7-14-10(2)8-11-5-6-12(15(16)17)13(9-11)18-3/h5-6,9-10,14H,4,7-8H2,1-3H3
InChIKeySRXXYZFFGZEGPU-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.53
Rot. Bonds7

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

1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine (PubChem CID 63676901) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine
PubChem CID63676901
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H20N2O3/c1-4-7-14-10(2)8-11-5-6-12(15(16)17)13(9-11)18-3/h5-6,9-10,14H,4,7-8H2,1-3H3
InChIKeySRXXYZFFGZEGPU-UHFFFAOYSA-N
XLogP2.53
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.53
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-1-(3-methoxy-4-nitrophenyl)propan-2-amine
CID 63676496
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450
N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine
CID 63677111
4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
CID 63675925
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
2-(3-methoxy-4-nitrophenyl)-N-methyl-1-phenylethanamine
CID 63675720
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481
N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine
CID 63676494
1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine
CID 63200165

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine (CID 63676901) is 1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine is CCCNC(C)Cc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine?
The InChIKey is SRXXYZFFGZEGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-7-14-10(2)8-11-5-6-12(15(16)17)13(9-11)18-3/h5-6,9-10,14H,4,7-8H2,1-3H3.
What are the key properties of 1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine?
1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine has a molecular weight of 252.31 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine is sourced from PubChem (CID 63676901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).