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

C19H23ClN2O2S — CID 70682171

IUPACN-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCCCC2)s1
InChIInChI=1S/C19H23ClN2O2S/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/h6-11,15H,1-5,12-14H2
InChIKeyBQOFXNUJAUHULF-UHFFFAOYSA-N
MW378.93 g/mol
LogP5.89
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine (PubChem CID 70682171) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine
PubChem CID70682171
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC NameN-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCCCC2)s1
InChIInChI=1S/C19H23ClN2O2S/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/h6-11,15H,1-5,12-14H2
InChIKeyBQOFXNUJAUHULF-UHFFFAOYSA-N
XLogP5.89
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.93
LogP ≤ 55.89
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]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine (CID 70682171) is N-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine is O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCCCC2)s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The InChIKey is BQOFXNUJAUHULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/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/h6-11,15H,1-5,12-14H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
N-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine has a molecular weight of 378.93 g/mol, XLogP of 5.89, 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]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 70682171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).