1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

C23H19ClN2O2S — CID 70694775

IUPAC1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccc3ccccc3c2)s1
InChIInChI=1S/C23H19ClN2O2S/c24-21-9-6-17(7-10-21)14-25(16-22-11-12-23(29-22)26(27)28)15-18-5-8-19-3-1-2-4-20(19)13-18/h1-13H,14-16H2
InChIKeySPMJBMQFKPZXIY-UHFFFAOYSA-N
MW422.94 g/mol
LogP6.67
Rot. Bonds7

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

1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (PubChem CID 70694775) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
PubChem CID70694775
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccc3ccccc3c2)s1
InChIInChI=1S/C23H19ClN2O2S/c24-21-9-6-17(7-10-21)14-25(16-22-11-12-23(29-22)26(27)28)15-18-5-8-19-3-1-2-4-20(19)13-18/h1-13H,14-16H2
InChIKeySPMJBMQFKPZXIY-UHFFFAOYSA-N
XLogP6.67
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 56.67
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'}

Analyze 1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine
CID 50916706
N-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 70696834
N-[(4-chloro-2-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 71682479
1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 71682481
N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine
CID 71682483
N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 162659949
N-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 70682171
N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]naphthalene-1-carboxamide
CID 70684283
N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 70694776
1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 70684286
N-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine
CID 123742368
N-benzyl-N-[(4-chlorophenyl)methyl]-1-iodo-1-(5-nitrothiophen-2-yl)methanamine
CID 130378490

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (CID 70694775) is 1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccc3ccccc3c2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The InChIKey is SPMJBMQFKPZXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c24-21-9-6-17(7-10-21)14-25(16-22-11-12-23(29-22)26(27)28)15-18-5-8-19-3-1-2-4-20(19)13-18/h1-13H,14-16H2.
What are the key properties of 1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine has a molecular weight of 422.94 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 70694775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).