2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine

C19H24N2O3 — CID 82140023

IUPAC2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine
SMILESCOc1ccc(C(C)C)cc1C(CN)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H24N2O3/c1-13(2)15-6-9-19(24-3)18(11-15)16(12-20)10-14-4-7-17(8-5-14)21(22)23/h4-9,11,13,16H,10,12,20H2,1-3H3
InChIKeyKJMXPVAAWPMTBS-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.01
Rot. Bonds7

About 2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine

2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine (PubChem CID 82140023) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine.

Molecular Properties

Compound Name2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine
PubChem CID82140023
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine
SMILESCOc1ccc(C(C)C)cc1C(CN)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H24N2O3/c1-13(2)15-6-9-19(24-3)18(11-15)16(12-20)10-14-4-7-17(8-5-14)21(22)23/h4-9,11,13,16H,10,12,20H2,1-3H3
InChIKeyKJMXPVAAWPMTBS-UHFFFAOYSA-N
XLogP4.01
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.01
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

2-(2-methoxy-4,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propan-1-amine
CID 83974871
3-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)propan-1-amine
CID 116835584
2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63543120
2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol
CID 116868593
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63017008
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
3-(3-ethoxy-4-methoxyphenyl)-2-(4-propan-2-ylphenyl)propan-1-amine
CID 83973107
(1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine
CID 66510504
1-(2-methoxy-5-nitrophenyl)propan-1-amine
CID 43825597
2-(5-fluoro-2-methoxyphenyl)-3-(4-methylphenyl)propan-1-amine
CID 82139339

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine?
The IUPAC name of 2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine (CID 82140023) is 2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine.
What is the SMILES notation for 2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine?
The canonical SMILES for 2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine is COc1ccc(C(C)C)cc1C(CN)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine?
The InChIKey is KJMXPVAAWPMTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-13(2)15-6-9-19(24-3)18(11-15)16(12-20)10-14-4-7-17(8-5-14)21(22)23/h4-9,11,13,16H,10,12,20H2,1-3H3.
What are the key properties of 2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine?
2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine has a molecular weight of 328.41 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine is sourced from PubChem (CID 82140023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).