1-(4-nitrophenyl)but-3-en-1-amine

C10H12N2O2 — CID 10821570

IUPAC1-(4-nitrophenyl)but-3-en-1-amine
SMILESC=CCC(N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O2/c1-2-3-10(11)8-4-6-9(7-5-8)12(13)14/h2,4-7,10H,1,3,11H2
InChIKeyZSXUYYXCOITBCN-UHFFFAOYSA-N
MW192.22 g/mol
LogP2.17
Rot. Bonds4

About 1-(4-nitrophenyl)but-3-en-1-amine

1-(4-nitrophenyl)but-3-en-1-amine (PubChem CID 10821570) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 1-(4-nitrophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name1-(4-nitrophenyl)but-3-en-1-amine
PubChem CID10821570
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name1-(4-nitrophenyl)but-3-en-1-amine
SMILESC=CCC(N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O2/c1-2-3-10(11)8-4-6-9(7-5-8)12(13)14/h2,4-7,10H,1,3,11H2
InChIKeyZSXUYYXCOITBCN-UHFFFAOYSA-N
XLogP2.17
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 52.17
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

(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518
1-(1-methylselanylbut-3-enyl)-4-nitrobenzene
CID 15635519
(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
CID 171206747
(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
CID 171225529
4-[(1R)-1-aminobut-3-enyl]-2-nitrophenol
CID 171199934
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
(1S)-1-(4-nitrophenyl)pentane-1,5-diamine
CID 171217751
(1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine
CID 102374995
(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171212189
4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171217719
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)but-3-en-1-amine?
The IUPAC name of 1-(4-nitrophenyl)but-3-en-1-amine (CID 10821570) is 1-(4-nitrophenyl)but-3-en-1-amine.
What is the SMILES notation for 1-(4-nitrophenyl)but-3-en-1-amine?
The canonical SMILES for 1-(4-nitrophenyl)but-3-en-1-amine is C=CCC(N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)but-3-en-1-amine?
The InChIKey is ZSXUYYXCOITBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-2-3-10(11)8-4-6-9(7-5-8)12(13)14/h2,4-7,10H,1,3,11H2.
What are the key properties of 1-(4-nitrophenyl)but-3-en-1-amine?
1-(4-nitrophenyl)but-3-en-1-amine has a molecular weight of 192.22 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)but-3-en-1-amine is sourced from PubChem (CID 10821570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).