N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine

C17H16N2O2 — CID 62340877

IUPACN-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESO=[N+]([O-])c1ccc(CCNCC#Cc2ccccc2)cc1
InChIInChI=1S/C17H16N2O2/c20-19(21)17-10-8-16(9-11-17)12-14-18-13-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,12-14H2
InChIKeyVPNSYYPTCNGSEO-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.78
Rot. Bonds5

About N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine

N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine (PubChem CID 62340877) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine
PubChem CID62340877
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC NameN-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESO=[N+]([O-])c1ccc(CCNCC#Cc2ccccc2)cc1
InChIInChI=1S/C17H16N2O2/c20-19(21)17-10-8-16(9-11-17)12-14-18-13-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,12-14H2
InChIKeyVPNSYYPTCNGSEO-UHFFFAOYSA-N
XLogP2.78
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.78
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-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
4-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51325780
2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976525
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202
4-[2-[3-(4-phenylphenyl)prop-2-ynylamino]ethyl]phenol
CID 170342763
N-[(2-chlorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 43519911
3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 113487445
N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 17157962
2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine
CID 114268580
N-[2-(4-nitrophenyl)ethyl]-2-phenoxyacetamide
CID 19166772
3-phenyl-N-propylprop-2-yn-1-amine
CID 4717506
2-ethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61220229

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine (CID 62340877) is N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine is O=[N+]([O-])c1ccc(CCNCC#Cc2ccccc2)cc1.
What is the InChIKey of N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The InChIKey is VPNSYYPTCNGSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-19(21)17-10-8-16(9-11-17)12-14-18-13-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,12-14H2.
What are the key properties of N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine has a molecular weight of 280.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 62340877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).