N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine

C16H26N2O2 — CID 43223050

IUPACN-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H26N2O2/c1-4-5-6-7-8-14(3)17-12-15-10-9-13(2)16(11-15)18(19)20/h9-11,14,17H,4-8,12H2,1-3H3
InChIKeyVXYNKHWIYJHZDH-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.35
Rot. Bonds9

About N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine

N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine (PubChem CID 43223050) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine.

Molecular Properties

Compound NameN-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine
PubChem CID43223050
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC NameN-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H26N2O2/c1-4-5-6-7-8-14(3)17-12-15-10-9-13(2)16(11-15)18(19)20/h9-11,14,17H,4-8,12H2,1-3H3
InChIKeyVXYNKHWIYJHZDH-UHFFFAOYSA-N
XLogP4.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.35
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-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine
CID 115660431
1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine
CID 115660639
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 63491545
N-[(3-bromo-4-methylphenyl)methyl]hexan-2-amine
CID 105401470
N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine
CID 81145807
N-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705
N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
CID 115660499
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43223478
3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile
CID 55101458
2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 103859629

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine?
The IUPAC name of N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine (CID 43223050) is N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine.
What is the SMILES notation for N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine?
The canonical SMILES for N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine is CCCCCCC(C)NCc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine?
The InChIKey is VXYNKHWIYJHZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-5-6-7-8-14(3)17-12-15-10-9-13(2)16(11-15)18(19)20/h9-11,14,17H,4-8,12H2,1-3H3.
What are the key properties of N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine?
N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine has a molecular weight of 278.40 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine is sourced from PubChem (CID 43223050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).