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

C13H16N2O2 — CID 113247041

IUPACN-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
SMILESC#CCCCNC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O2/c1-3-4-5-9-14-11(2)12-7-6-8-13(10-12)15(16)17/h1,6-8,10-11,14H,4-5,9H2,2H3
InChIKeyYAKOWLUDWFTDPW-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.66
Rot. Bonds6

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

N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine (PubChem CID 113247041) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
PubChem CID113247041
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
SMILESC#CCCCNC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O2/c1-3-4-5-9-14-11(2)12-7-6-8-13(10-12)15(16)17/h1,6-8,10-11,14H,4-5,9H2,2H3
InChIKeyYAKOWLUDWFTDPW-UHFFFAOYSA-N
XLogP2.66
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.66
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-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 115668079
3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 54904526
N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine
CID 103716757
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine
CID 113247006

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine?
The IUPAC name of N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine (CID 113247041) is N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine.
What is the SMILES notation for N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine?
The canonical SMILES for N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine is C#CCCCNC(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine?
The InChIKey is YAKOWLUDWFTDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-4-5-9-14-11(2)12-7-6-8-13(10-12)15(16)17/h1,6-8,10-11,14H,4-5,9H2,2H3.
What are the key properties of N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine?
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine has a molecular weight of 232.28 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine is sourced from PubChem (CID 113247041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).