1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine

C15H14ClIN2O2 — CID 103222354

IUPAC1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
SMILESCNC(Cc1ccccc1[N+](=O)[O-])c1ccc(I)c(Cl)c1
InChIInChI=1S/C15H14ClIN2O2/c1-18-14(10-6-7-13(17)12(16)8-10)9-11-4-2-3-5-15(11)19(20)21/h2-8,14,18H,9H2,1H3
InChIKeyDODMPKLJGLRLIG-UHFFFAOYSA-N
MW416.65 g/mol
LogP4.36
Rot. Bonds5

About 1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine

1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine (PubChem CID 103222354) has the molecular formula C15H14ClIN2O2 and a molecular weight of 416.65 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
PubChem CID103222354
Molecular FormulaC15H14ClIN2O2
Molecular Weight416.65 g/mol
Exact Mass415.98
IUPAC Name1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
SMILESCNC(Cc1ccccc1[N+](=O)[O-])c1ccc(I)c(Cl)c1
InChIInChI=1S/C15H14ClIN2O2/c1-18-14(10-6-7-13(17)12(16)8-10)9-11-4-2-3-5-15(11)19(20)21/h2-8,14,18H,9H2,1H3
InChIKeyDODMPKLJGLRLIG-UHFFFAOYSA-N
XLogP4.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.65
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

1-(4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 61078222
N-methyl-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride
CID 12915154
1-(2-chlorophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 12909659
1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 107955239
N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine
CID 79213455
N-methyl-2-(2-nitrophenyl)-1-pyridin-4-ylethanamine
CID 61078233
1-(2,3-dichlorophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 61080227
1-(3-chloro-4-iodophenyl)-2-(2-chloro-4-methylphenyl)-N-methylethanamine
CID 106866324
1-(2-chlorofuran-3-yl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 106687794
1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 103214822
N-[(1S)-1-(4-chlorophenyl)-2-(2-nitrophenyl)ethyl]formamide
CID 125472852
N-methyl-2-(4-methyl-2-nitrophenyl)-1-phenylethanamine
CID 63199809

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine (CID 103222354) is 1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine is CNC(Cc1ccccc1[N+](=O)[O-])c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine?
The InChIKey is DODMPKLJGLRLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClIN2O2/c1-18-14(10-6-7-13(17)12(16)8-10)9-11-4-2-3-5-15(11)19(20)21/h2-8,14,18H,9H2,1H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine?
1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine has a molecular weight of 416.65 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine is sourced from PubChem (CID 103222354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).