N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine

C16H22ClN3S — CID 63896300

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
SMILESCN1CCN(C)C(CNCc2sc3ccccc3c2Cl)C1
InChIInChI=1S/C16H22ClN3S/c1-19-7-8-20(2)12(11-19)9-18-10-15-16(17)13-5-3-4-6-14(13)21-15/h3-6,12,18H,7-11H2,1-2H3
InChIKeyBHPLDFULKAJZST-UHFFFAOYSA-N
MW323.89 g/mol
LogP2.89
Rot. Bonds4

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine (PubChem CID 63896300) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
PubChem CID63896300
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
SMILESCN1CCN(C)C(CNCc2sc3ccccc3c2Cl)C1
InChIInChI=1S/C16H22ClN3S/c1-19-7-8-20(2)12(11-19)9-18-10-15-16(17)13-5-3-4-6-14(13)21-15/h3-6,12,18H,7-11H2,1-2H3
InChIKeyBHPLDFULKAJZST-UHFFFAOYSA-N
XLogP2.89
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411948
1-(1,4-dimethylpiperazin-2-yl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 115748426
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897594
1-(1,4-dimethylpiperazin-2-yl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]methanamine
CID 64541877
N-[(2,6-difluorophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897583
1-(1,4-dimethylpiperazin-2-yl)-N-[(3-fluorophenyl)methyl]methanamine
CID 63898562
N-[(4-bromophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897217
1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115461
N-[(4-cyclopropylphenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 79984609
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63454421
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
CID 60662747
1-(1,4-dimethylpiperazin-2-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 63899142

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine (CID 63896300) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine is CN1CCN(C)C(CNCc2sc3ccccc3c2Cl)C1.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine?
The InChIKey is BHPLDFULKAJZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-19-7-8-20(2)12(11-19)9-18-10-15-16(17)13-5-3-4-6-14(13)21-15/h3-6,12,18H,7-11H2,1-2H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine has a molecular weight of 323.89 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine is sourced from PubChem (CID 63896300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).