N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine

C19H17ClN2O2S — CID 50916706

IUPACN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccccc2)Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H17ClN2O2S/c20-17-8-6-16(7-9-17)13-21(12-15-4-2-1-3-5-15)14-18-10-11-19(25-18)22(23)24/h1-11H,12-14H2
InChIKeyDLEMDJVIUAYIGD-UHFFFAOYSA-N
MW372.88 g/mol
LogP5.51
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine

N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine (PubChem CID 50916706) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine
PubChem CID50916706
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccccc2)Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H17ClN2O2S/c20-17-8-6-16(7-9-17)13-21(12-15-4-2-1-3-5-15)14-18-10-11-19(25-18)22(23)24/h1-11H,12-14H2
InChIKeyDLEMDJVIUAYIGD-UHFFFAOYSA-N
XLogP5.51
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.88
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine (CID 50916706) is N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine is O=[N+]([O-])c1ccc(CN(Cc2ccccc2)Cc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine?
The InChIKey is DLEMDJVIUAYIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c20-17-8-6-16(7-9-17)13-21(12-15-4-2-1-3-5-15)14-18-10-11-19(25-18)22(23)24/h1-11H,12-14H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine?
N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine has a molecular weight of 372.88 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine is sourced from PubChem (CID 50916706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).