N-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine

C19H16ClIN2O2S — CID 130378490

IUPACN-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine
SMILESO=[N+]([O-])c1ccc(C(I)N(Cc2ccccc2)Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H16ClIN2O2S/c20-16-8-6-15(7-9-16)13-22(12-14-4-2-1-3-5-14)19(21)17-10-11-18(26-17)23(24)25/h1-11,19H,12-13H2
InChIKeyJTDUJXMMCAQPBC-UHFFFAOYSA-N
MW498.77 g/mol
LogP6.45
Rot. Bonds7

About N-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine

N-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine (PubChem CID 130378490) has the molecular formula C19H16ClIN2O2S and a molecular weight of 498.77 g/mol. Its IUPAC name is N-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine.

Molecular Properties

Compound NameN-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine
PubChem CID130378490
Molecular FormulaC19H16ClIN2O2S
Molecular Weight498.77 g/mol
Exact Mass497.97
IUPAC NameN-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine
SMILESO=[N+]([O-])c1ccc(C(I)N(Cc2ccccc2)Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H16ClIN2O2S/c20-16-8-6-15(7-9-16)13-22(12-14-4-2-1-3-5-14)19(21)17-10-11-18(26-17)23(24)25/h1-11,19H,12-13H2
InChIKeyJTDUJXMMCAQPBC-UHFFFAOYSA-N
XLogP6.45
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.77
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine?
The IUPAC name of N-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine (CID 130378490) is N-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine.
What is the SMILES notation for N-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine?
The canonical SMILES for N-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine is O=[N+]([O-])c1ccc(C(I)N(Cc2ccccc2)Cc2ccc(Cl)cc2)s1.
What is the InChIKey of N-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine?
The InChIKey is JTDUJXMMCAQPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClIN2O2S/c20-16-8-6-15(7-9-16)13-22(12-14-4-2-1-3-5-14)19(21)17-10-11-18(26-17)23(24)25/h1-11,19H,12-13H2.
What are the key properties of N-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine?
N-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine has a molecular weight of 498.77 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine is sourced from PubChem (CID 130378490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).