N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine

C9H10BrClN2O2 — CID 171606394

IUPACN-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine
SMILESCCNCc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrClN2O2/c1-2-12-5-7-8(10)3-6(11)4-9(7)13(14)15/h3-4,12H,2,5H2,1H3
InChIKeyXOCLUIPCSXILSU-UHFFFAOYSA-N
MW293.55 g/mol
LogP3.12
Rot. Bonds4

About N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine

N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine (PubChem CID 171606394) has the molecular formula C9H10BrClN2O2 and a molecular weight of 293.55 g/mol. Its IUPAC name is N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine
PubChem CID171606394
Molecular FormulaC9H10BrClN2O2
Molecular Weight293.55 g/mol
Exact Mass291.96
IUPAC NameN-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine
SMILESCCNCc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrClN2O2/c1-2-12-5-7-8(10)3-6(11)4-9(7)13(14)15/h3-4,12H,2,5H2,1H3
InChIKeyXOCLUIPCSXILSU-UHFFFAOYSA-N
XLogP3.12
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.55
LogP ≤ 53.12
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-4-chloro-N-ethyl-6-nitroaniline
CID 134174808
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol
CID 43379235
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
2-bromo-4-chloro-N,N-diethyl-6-nitroaniline
CID 50879567
N-(2-bromo-4-chloro-6-nitrophenyl)formamide
CID 168651183
2-(4-chloro-2,6-dinitrophenyl)acetaldehyde
CID 24729323
2-bromo-4-chloro-N,N-dimethyl-6-nitroaniline
CID 50879556
methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate
CID 134180396
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379234
4-chloro-2-nitro-6-(propylaminomethyl)phenol
CID 115602865
3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine
CID 66357862
(2-bromo-4-chloro-6-nitrophenyl)thiourea
CID 169356003

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine (CID 171606394) is N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine is CCNCc1c(Br)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine?
The InChIKey is XOCLUIPCSXILSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2O2/c1-2-12-5-7-8(10)3-6(11)4-9(7)13(14)15/h3-4,12H,2,5H2,1H3.
What are the key properties of N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine?
N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine has a molecular weight of 293.55 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 171606394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).