N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine

C17H20N2O2 — CID 43297352

IUPACN-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine
SMILESCC(NCCCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O2/c1-14(16-9-11-17(12-10-16)19(20)21)18-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14,18H,5,8,13H2,1H3
InChIKeyXHYOHGJLVHSKJI-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.88
Rot. Bonds7

About N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine

N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine (PubChem CID 43297352) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine
PubChem CID43297352
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine
SMILESCC(NCCCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O2/c1-14(16-9-11-17(12-10-16)19(20)21)18-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14,18H,5,8,13H2,1H3
InChIKeyXHYOHGJLVHSKJI-UHFFFAOYSA-N
XLogP3.88
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-methyl-N-[1-(4-nitrophenyl)ethyl]pentan-1-amine
CID 54914062
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762
(1R)-1-(4-fluorophenyl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 81347642
3-phenyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 28646793
N-[2-(2-fluorophenyl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 43297293
1-(4-nitrophenyl)-N-(2-pyridin-2-ylethyl)ethanamine
CID 43297299
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 29042009
N-[1-(4-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 114333277
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
N'-methyl-N-[1-(4-nitrophenyl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635051
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine (CID 43297352) is N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine is CC(NCCCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine?
The InChIKey is XHYOHGJLVHSKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-14(16-9-11-17(12-10-16)19(20)21)18-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14,18H,5,8,13H2,1H3.
What are the key properties of N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine?
N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine has a molecular weight of 284.36 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 43297352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).