N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine

C14H20N2O2 — CID 115890489

IUPACN-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine
SMILESC=CCC(C)NC(CC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O2/c1-4-7-11(3)15-14(5-2)12-8-6-9-13(10-12)16(17)18/h4,6,8-11,14-15H,1,5,7H2,2-3H3
InChIKeyVGPUCMAPVCLRCU-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.60
Rot. Bonds7

About N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine

N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine (PubChem CID 115890489) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine
PubChem CID115890489
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine
SMILESC=CCC(C)NC(CC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O2/c1-4-7-11(3)15-14(5-2)12-8-6-9-13(10-12)16(17)18/h4,6,8-11,14-15H,1,5,7H2,2-3H3
InChIKeyVGPUCMAPVCLRCU-UHFFFAOYSA-N
XLogP3.60
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[1-(3-nitrophenyl)propyl]butan-2-amine
CID 115725515
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine
CID 103905065
(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518
N-ethyl-2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43574201
4-methyl-2-[1-(3-nitrophenyl)propylamino]pentan-1-ol
CID 61247431
1-(3-nitrophenyl)-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 62841318
N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine
CID 82709613
2-(3-nitrophenyl)pent-4-enal
CID 142892721
1-(furan-2-yl)-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 62632904
N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine
CID 64603611

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine?
The IUPAC name of N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine (CID 115890489) is N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine.
What is the SMILES notation for N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine?
The canonical SMILES for N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine is C=CCC(C)NC(CC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine?
The InChIKey is VGPUCMAPVCLRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-7-11(3)15-14(5-2)12-8-6-9-13(10-12)16(17)18/h4,6,8-11,14-15H,1,5,7H2,2-3H3.
What are the key properties of N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine?
N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine has a molecular weight of 248.33 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine is sourced from PubChem (CID 115890489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).