N-[1-(4-nitrophenyl)ethyl]octan-1-amine

C16H26N2O2 — CID 115566762

IUPACN-[1-(4-nitrophenyl)ethyl]octan-1-amine
SMILESCCCCCCCCNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H26N2O2/c1-3-4-5-6-7-8-13-17-14(2)15-9-11-16(12-10-15)18(19)20/h9-12,14,17H,3-8,13H2,1-2H3
InChIKeyPQTQVBKMAQITTF-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.61
Rot. Bonds10

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

N-[1-(4-nitrophenyl)ethyl]octan-1-amine (PubChem CID 115566762) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-[1-(4-nitrophenyl)ethyl]octan-1-amine.

Molecular Properties

Compound NameN-[1-(4-nitrophenyl)ethyl]octan-1-amine
PubChem CID115566762
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC NameN-[1-(4-nitrophenyl)ethyl]octan-1-amine
SMILESCCCCCCCCNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H26N2O2/c1-3-4-5-6-7-8-13-17-14(2)15-9-11-16(12-10-15)18(19)20/h9-12,14,17H,3-8,13H2,1-2H3
InChIKeyPQTQVBKMAQITTF-UHFFFAOYSA-N
XLogP4.61
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.61
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]-3-phenylpropan-1-amine
CID 43297352
N-[1-(4-methylphenyl)ethyl]nonan-1-amine
CID 63491901
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
N-[1-(4-iodophenyl)ethyl]hexan-1-amine
CID 43769665
N-[(1R)-1-(4-bromophenyl)ethyl]nonan-1-amine
CID 81359555
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 115718046
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
N-[1-(4-ethylphenyl)ethyl]pentan-1-amine
CID 43080427

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-nitrophenyl)ethyl]octan-1-amine?
The IUPAC name of N-[1-(4-nitrophenyl)ethyl]octan-1-amine (CID 115566762) is N-[1-(4-nitrophenyl)ethyl]octan-1-amine.
What is the SMILES notation for N-[1-(4-nitrophenyl)ethyl]octan-1-amine?
The canonical SMILES for N-[1-(4-nitrophenyl)ethyl]octan-1-amine is CCCCCCCCNC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(4-nitrophenyl)ethyl]octan-1-amine?
The InChIKey is PQTQVBKMAQITTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-3-4-5-6-7-8-13-17-14(2)15-9-11-16(12-10-15)18(19)20/h9-12,14,17H,3-8,13H2,1-2H3.
What are the key properties of N-[1-(4-nitrophenyl)ethyl]octan-1-amine?
N-[1-(4-nitrophenyl)ethyl]octan-1-amine has a molecular weight of 278.40 g/mol, XLogP of 4.61, 10 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]octan-1-amine is sourced from PubChem (CID 115566762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).