N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine

C15H24N2O4 — CID 104647009

IUPACN-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc([N+](=O)[O-])c(OCCCCOC)c1
InChIInChI=1S/C15H24N2O4/c1-3-8-16-12-13-6-7-14(17(18)19)15(11-13)21-10-5-4-9-20-2/h6-7,11,16H,3-5,8-10,12H2,1-2H3
InChIKeyZLUVGBVDAGKGSB-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.90
Rot. Bonds11

About N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine

N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine (PubChem CID 104647009) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
PubChem CID104647009
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC NameN-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc([N+](=O)[O-])c(OCCCCOC)c1
InChIInChI=1S/C15H24N2O4/c1-3-8-16-12-13-6-7-14(17(18)19)15(11-13)21-10-5-4-9-20-2/h6-7,11,16H,3-5,8-10,12H2,1-2H3
InChIKeyZLUVGBVDAGKGSB-UHFFFAOYSA-N
XLogP2.90
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol
CID 63060105
2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 114471629
6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
CID 107702531
N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 65365601
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine
CID 63060469
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061
N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62115342
N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine
CID 63191055

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine (CID 104647009) is N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine is CCCNCc1ccc([N+](=O)[O-])c(OCCCCOC)c1.
What is the InChIKey of N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine?
The InChIKey is ZLUVGBVDAGKGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-3-8-16-12-13-6-7-14(17(18)19)15(11-13)21-10-5-4-9-20-2/h6-7,11,16H,3-5,8-10,12H2,1-2H3.
What are the key properties of N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine?
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine has a molecular weight of 296.37 g/mol, XLogP of 2.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine is sourced from PubChem (CID 104647009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).