N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine

C17H18ClNS — CID 79319960

IUPACN-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine
SMILESCN(Cc1cccc(Cl)c1)CC1Cc2ccccc2S1
InChIInChI=1S/C17H18ClNS/c1-19(11-13-5-4-7-15(18)9-13)12-16-10-14-6-2-3-8-17(14)20-16/h2-9,16H,10-12H2,1H3
InChIKeyGTWJERHNQAAVJC-UHFFFAOYSA-N
MW303.86 g/mol
LogP4.49
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine

N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine (PubChem CID 79319960) has the molecular formula C17H18ClNS and a molecular weight of 303.86 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine
PubChem CID79319960
Molecular FormulaC17H18ClNS
Molecular Weight303.86 g/mol
Exact Mass303.08
IUPAC NameN-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine
SMILESCN(Cc1cccc(Cl)c1)CC1Cc2ccccc2S1
InChIInChI=1S/C17H18ClNS/c1-19(11-13-5-4-7-15(18)9-13)12-16-10-14-6-2-3-8-17(14)20-16/h2-9,16H,10-12H2,1H3
InChIKeyGTWJERHNQAAVJC-UHFFFAOYSA-N
XLogP4.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine
CID 107466030
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 79315179
1-[2,3-dihydro-1-benzothiophen-2-ylmethyl(methyl)amino]-2-methylpropan-2-ol
CID 79389543
4-[[(3-chlorophenyl)methyl-methylamino]methyl]cyclohexan-1-amine
CID 61417130
1-[[2,3-dihydro-1-benzothiophen-2-ylmethyl(methyl)amino]methyl]cyclopentan-1-ol
CID 114952497
2-[[(3-chlorophenyl)methyl-methylamino]methyl]cycloheptan-1-amine
CID 62611190
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
4-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-N-methylbenzene-1,4-diamine
CID 79222368
2-[[(3-chlorophenyl)methyl-methylamino]methyl]cyclopentan-1-one
CID 55094732
N-[(3-chlorophenyl)methyl]-N-methylcyclopropanamine
CID 130877387
1-(2-bicyclo[2.2.1]heptanyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylmethanamine
CID 79312048
N-[2-(3-chlorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18136802

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine (CID 79319960) is N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine is CN(Cc1cccc(Cl)c1)CC1Cc2ccccc2S1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine?
The InChIKey is GTWJERHNQAAVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNS/c1-19(11-13-5-4-7-15(18)9-13)12-16-10-14-6-2-3-8-17(14)20-16/h2-9,16H,10-12H2,1H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine?
N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine has a molecular weight of 303.86 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 79319960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).