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

C11H13BrN2O2 — CID 115717297

IUPAC2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Br)CNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13BrN2O2/c1-8(12)7-13-9(2)10-3-5-11(6-4-10)14(15)16/h3-6,9,13H,1,7H2,2H3
InChIKeyRJWNUZVMCMQVBR-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.15
Rot. Bonds5

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

2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine (PubChem CID 115717297) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
PubChem CID115717297
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Br)CNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13BrN2O2/c1-8(12)7-13-9(2)10-3-5-11(6-4-10)14(15)16/h3-6,9,13H,1,7H2,2H3
InChIKeyRJWNUZVMCMQVBR-UHFFFAOYSA-N
XLogP3.15
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.15
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'}

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Related Compounds

2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 81348608
N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine
CID 115698245
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 115718046
(2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol
CID 129378741
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
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
2-hydroxy-3-[1-(4-nitrophenyl)ethylamino]propanamide
CID 114153568
3-ethyl-1-[1-(4-nitrophenyl)ethylamino]pentan-2-ol
CID 103783080
2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine
CID 79551875
3-[[1-(4-nitrophenyl)ethylamino]methyl]cyclopentan-1-ol
CID 103271362

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine (CID 115717297) is 2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine is C=C(Br)CNC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine?
The InChIKey is RJWNUZVMCMQVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-8(12)7-13-9(2)10-3-5-11(6-4-10)14(15)16/h3-6,9,13H,1,7H2,2H3.
What are the key properties of 2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine?
2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine has a molecular weight of 285.14 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 115717297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).