3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine

C31H37ClN2OS — CID 142391929

IUPAC3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine
SMILESCN.Cc1cccc(-c2cccc(CN(C)C3CCCCC3)c2)c1.O=Cc1sc2ccccc2c1Cl
InChIInChI=1S/C21H27N.C9H5ClOS.CH5N/c1-17-8-6-10-19(14-17)20-11-7-9-18(15-20)16-22(2)21-12-4-3-5-13-21;10-9-6-3-1-2-4-7(6)12-8(9)5-11;1-2/h6-11,14-15,21H,3-5,12-13,16H2,1-2H3;1-5H;2H2,1H3
InChIKeyVNJPBCJCWIAKCN-UHFFFAOYSA-N
MW521.17 g/mol
LogP8.37
Rot. Bonds5

About 3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine

3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine (PubChem CID 142391929) has the molecular formula C31H37ClN2OS and a molecular weight of 521.17 g/mol. Its IUPAC name is 3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine.

Molecular Properties

Compound Name3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine
PubChem CID142391929
Molecular FormulaC31H37ClN2OS
Molecular Weight521.17 g/mol
Exact Mass520.23
IUPAC Name3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine
SMILESCN.Cc1cccc(-c2cccc(CN(C)C3CCCCC3)c2)c1.O=Cc1sc2ccccc2c1Cl
InChIInChI=1S/C21H27N.C9H5ClOS.CH5N/c1-17-8-6-10-19(14-17)20-11-7-9-18(15-20)16-22(2)21-12-4-3-5-13-21;10-9-6-3-1-2-4-7(6)12-8(9)5-11;1-2/h6-11,14-15,21H,3-5,12-13,16H2,1-2H3;1-5H;2H2,1H3
InChIKeyVNJPBCJCWIAKCN-UHFFFAOYSA-N
XLogP8.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.17
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide
CID 142391944
3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine
CID 142391870
3-[methyl-[(3-methylphenyl)methyl]amino]cyclohexan-1-one
CID 79619185
3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 142391886
N-methyl-N-[(3-pyrimidin-4-ylphenyl)methyl]cyclohexanamine
CID 142391921
N-benzyl-N-cyclohexyl-3-methylaniline
CID 21396776
N-[(3-amino-4-chlorophenyl)methyl]-N-methylcycloheptanamine
CID 43613742
N-[(3-chlorophenyl)methyl]-N-methylcyclopropanamine
CID 130877387
N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine
CID 143669990
N-[(3,4-dichlorophenyl)methyl]-N-methylcyclopentanamine
CID 90686398
N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 143669819
3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 44631885

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine?
The IUPAC name of 3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine (CID 142391929) is 3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine.
What is the SMILES notation for 3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine?
The canonical SMILES for 3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine is CN.Cc1cccc(-c2cccc(CN(C)C3CCCCC3)c2)c1.O=Cc1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine?
The InChIKey is VNJPBCJCWIAKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N.C9H5ClOS.CH5N/c1-17-8-6-10-19(14-17)20-11-7-9-18(15-20)16-22(2)21-12-4-3-5-13-21;10-9-6-3-1-2-4-7(6)12-8(9)5-11;1-2/h6-11,14-15,21H,3-5,12-13,16H2,1-2H3;1-5H;2H2,1H3.
What are the key properties of 3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine?
3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine has a molecular weight of 521.17 g/mol, XLogP of 8.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine is sourced from PubChem (CID 142391929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).