N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine

C16H20ClNS — CID 107411948

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine
SMILESCC1CCC(CNCc2sc3ccccc3c2Cl)C1
InChIInChI=1S/C16H20ClNS/c1-11-6-7-12(8-11)9-18-10-15-16(17)13-4-2-3-5-14(13)19-15/h2-5,11-12,18H,6-10H2,1H3
InChIKeyVCRWCTLDVDJTDX-UHFFFAOYSA-N
MW293.86 g/mol
LogP5.08
Rot. Bonds4

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine (PubChem CID 107411948) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine
PubChem CID107411948
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine
SMILESCC1CCC(CNCc2sc3ccccc3c2Cl)C1
InChIInChI=1S/C16H20ClNS/c1-11-6-7-12(8-11)9-18-10-15-16(17)13-4-2-3-5-14(13)19-15/h2-5,11-12,18H,6-10H2,1H3
InChIKeyVCRWCTLDVDJTDX-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.86
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115461
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63896300
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-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 113237031
4-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]phenol
CID 115603303
N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine
CID 60663054
1-(3-methyl-1-benzothiophen-2-yl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107411946
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411472
1-(3-chloro-1-benzothiophen-2-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700769
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115600164
1-[(1S,3R)-3-aminocyclopentyl]-3-[(3-chloro-1-benzothiophen-2-yl)methyl]urea
CID 121499849

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine (CID 107411948) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine is CC1CCC(CNCc2sc3ccccc3c2Cl)C1.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine?
The InChIKey is VCRWCTLDVDJTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS/c1-11-6-7-12(8-11)9-18-10-15-16(17)13-4-2-3-5-14(13)19-15/h2-5,11-12,18H,6-10H2,1H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine has a molecular weight of 293.86 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine is sourced from PubChem (CID 107411948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).