N-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine

C16H22ClNS — CID 63737446

IUPACN-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine
SMILESCCC(CC)N(CCCl)Cc1csc2ccccc12
InChIInChI=1S/C16H22ClNS/c1-3-14(4-2)18(10-9-17)11-13-12-19-16-8-6-5-7-15(13)16/h5-8,12,14H,3-4,9-11H2,1-2H3
InChIKeyVPNBMRUHHXGCIF-UHFFFAOYSA-N
MW295.88 g/mol
LogP5.13
Rot. Bonds7

About N-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine

N-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine (PubChem CID 63737446) has the molecular formula C16H22ClNS and a molecular weight of 295.88 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine
PubChem CID63737446
Molecular FormulaC16H22ClNS
Molecular Weight295.88 g/mol
Exact Mass295.12
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine
SMILESCCC(CC)N(CCCl)Cc1csc2ccccc12
InChIInChI=1S/C16H22ClNS/c1-3-14(4-2)18(10-9-17)11-13-12-19-16-8-6-5-7-15(13)16/h5-8,12,14H,3-4,9-11H2,1-2H3
InChIKeyVPNBMRUHHXGCIF-UHFFFAOYSA-N
XLogP5.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.88
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-benzothiophen-3-ylmethyl(pentan-3-yl)amino]ethanol
CID 63738491
N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine
CID 80673329
2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]butan-1-ol
CID 115250957
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
3-(4-chlorobutyl)-1-benzothiophene
CID 64513988
3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile
CID 63744842
methyl 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanoate
CID 62111485
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
2-[1-benzothiophen-3-ylmethyl(propyl)amino]ethanethioamide
CID 63742819
1-(1-benzothiophen-3-yl)-N-methylbutan-2-amine
CID 63738839
N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine
CID 63388005
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine (CID 63737446) is N-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine is CCC(CC)N(CCCl)Cc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine?
The InChIKey is VPNBMRUHHXGCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNS/c1-3-14(4-2)18(10-9-17)11-13-12-19-16-8-6-5-7-15(13)16/h5-8,12,14H,3-4,9-11H2,1-2H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine?
N-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine has a molecular weight of 295.88 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)pentan-3-amine is sourced from PubChem (CID 63737446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).