N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine

C11H12N2O2 — CID 43297240

IUPACN-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
SMILESC#CCNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O2/c1-3-8-12-9(2)10-4-6-11(7-5-10)13(14)15/h1,4-7,9,12H,8H2,2H3
InChIKeyGOXAOEOKMRLZIQ-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.88
Rot. Bonds4

About N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine

N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine (PubChem CID 43297240) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
PubChem CID43297240
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC NameN-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
SMILESC#CCNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O2/c1-3-8-12-9(2)10-4-6-11(7-5-10)13(14)15/h1,4-7,9,12H,8H2,2H3
InChIKeyGOXAOEOKMRLZIQ-UHFFFAOYSA-N
XLogP1.88
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 115718046
4-methyl-N-[1-(4-nitrophenyl)ethyl]pentan-1-amine
CID 54914062
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762
2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
CID 115717297
(2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol
CID 129378741
1-(4-nitrophenyl)-N-[(1-propan-2-ylcyclopropyl)methyl]ethanamine
CID 103742159
2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine
CID 43297383
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
2-hydroxy-3-[1-(4-nitrophenyl)ethylamino]propanamide
CID 114153568
3-ethyl-1-[1-(4-nitrophenyl)ethylamino]pentan-2-ol
CID 103783080

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine?
The IUPAC name of N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine (CID 43297240) is N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine is C#CCNC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine?
The InChIKey is GOXAOEOKMRLZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-3-8-12-9(2)10-4-6-11(7-5-10)13(14)15/h1,4-7,9,12H,8H2,2H3.
What are the key properties of N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine?
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine has a molecular weight of 204.23 g/mol, XLogP of 1.88, 4 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]prop-2-yn-1-amine is sourced from PubChem (CID 43297240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).