3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine

C17H20N2O3 — CID 82542490

IUPAC3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine
SMILESCOc1ccc(C(C)CCN)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O3/c1-12(8-9-18)13-6-7-17(22-2)16(11-13)14-4-3-5-15(10-14)19(20)21/h3-7,10-12H,8-9,18H2,1-2H3
InChIKeyWVJANKQSKWZZOY-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.72
Rot. Bonds6

About 3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine

3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine (PubChem CID 82542490) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine
PubChem CID82542490
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine
SMILESCOc1ccc(C(C)CCN)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O3/c1-12(8-9-18)13-6-7-17(22-2)16(11-13)14-4-3-5-15(10-14)19(20)21/h3-7,10-12H,8-9,18H2,1-2H3
InChIKeyWVJANKQSKWZZOY-UHFFFAOYSA-N
XLogP3.72
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.72
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

3-[3-(3,4-dimethoxyphenyl)phenyl]butan-1-amine
CID 82542335
[4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine
CID 61385627
4-[4-methoxy-3-(3-nitrophenyl)phenyl]pyridine
CID 15453442
4-[4-methoxy-3-(3-nitrophenyl)phenyl]benzamide
CID 18476102
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
4-methoxy-3-(3-nitrophenyl)benzoyl chloride
CID 118072392
3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 3056377
2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenol
CID 68788738
3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine
CID 110447577
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one
CID 58019968
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine?
The IUPAC name of 3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine (CID 82542490) is 3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine.
What is the SMILES notation for 3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine?
The canonical SMILES for 3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine is COc1ccc(C(C)CCN)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine?
The InChIKey is WVJANKQSKWZZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-12(8-9-18)13-6-7-17(22-2)16(11-13)14-4-3-5-15(10-14)19(20)21/h3-7,10-12H,8-9,18H2,1-2H3.
What are the key properties of 3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine?
3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine has a molecular weight of 300.36 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine is sourced from PubChem (CID 82542490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).