N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine

C13H16N2O2 — CID 75379599

IUPACN-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O2/c1-2-3-4-5-9-14-11-12-7-6-8-13(10-12)15(16)17/h1,6-8,10,14H,3-5,9,11H2
InChIKeyOHKTUKJJDRSLIU-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.49
Rot. Bonds7

About N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine

N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine (PubChem CID 75379599) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
PubChem CID75379599
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O2/c1-2-3-4-5-9-14-11-12-7-6-8-13(10-12)15(16)17/h1,6-8,10,14H,3-5,9,11H2
InChIKeyOHKTUKJJDRSLIU-UHFFFAOYSA-N
XLogP2.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.49
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
CID 104806773
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 113243563
3-[(3-nitrophenyl)methylamino]propyl acetate
CID 82532863
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
N-[(4-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656454
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584875
2-cyclopentyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 60732590
N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79270880
N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335309

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine (CID 75379599) is N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine is C#CCCCCNCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine?
The InChIKey is OHKTUKJJDRSLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-3-4-5-9-14-11-12-7-6-8-13(10-12)15(16)17/h1,6-8,10,14H,3-5,9,11H2.
What are the key properties of N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine?
N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine has a molecular weight of 232.28 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine is sourced from PubChem (CID 75379599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).