N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

C20H18Cl2N2O2S — CID 162659949

IUPACN-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESCc1cc(Cl)cc(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C20H18Cl2N2O2S/c1-14-8-16(10-18(22)9-14)12-23(11-15-2-4-17(21)5-3-15)13-19-6-7-20(27-19)24(25)26/h2-10H,11-13H2,1H3
InChIKeyNZEDUMZNXNTAEC-UHFFFAOYSA-N
MW421.35 g/mol
LogP6.47
Rot. Bonds7

About N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (PubChem CID 162659949) has the molecular formula C20H18Cl2N2O2S and a molecular weight of 421.35 g/mol. Its IUPAC name is N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
PubChem CID162659949
Molecular FormulaC20H18Cl2N2O2S
Molecular Weight421.35 g/mol
Exact Mass420.05
IUPAC NameN-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESCc1cc(Cl)cc(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C20H18Cl2N2O2S/c1-14-8-16(10-18(22)9-14)12-23(11-15-2-4-17(21)5-3-15)13-19-6-7-20(27-19)24(25)26/h2-10H,11-13H2,1H3
InChIKeyNZEDUMZNXNTAEC-UHFFFAOYSA-N
XLogP6.47
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 56.47
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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Related Compounds

4-(4-chlorophenyl)-6-methyl-2-nitro-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 20261489
N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine
CID 50916706
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-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 70682171
N-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide
CID 70684284
2-[(4-Chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile
CID 70688531
1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 70694775
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-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The IUPAC name of N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (CID 162659949) is N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The canonical SMILES for N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is Cc1cc(Cl)cc(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The InChIKey is NZEDUMZNXNTAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2S/c1-14-8-16(10-18(22)9-14)12-23(11-15-2-4-17(21)5-3-15)13-19-6-7-20(27-19)24(25)26/h2-10H,11-13H2,1H3.
What are the key properties of N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine has a molecular weight of 421.35 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 162659949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).