N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine

C16H22ClNS — CID 114148978

IUPACN-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine
SMILESCC(C)(CCCCl)CNCc1csc2ccccc12
InChIInChI=1S/C16H22ClNS/c1-16(2,8-5-9-17)12-18-10-13-11-19-15-7-4-3-6-14(13)15/h3-4,6-7,11,18H,5,8-10,12H2,1-2H3
InChIKeyPVWFENKBOQMZPW-UHFFFAOYSA-N
MW295.88 g/mol
LogP5.04
Rot. Bonds7

About N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine

N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine (PubChem CID 114148978) has the molecular formula C16H22ClNS and a molecular weight of 295.88 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine
PubChem CID114148978
Molecular FormulaC16H22ClNS
Molecular Weight295.88 g/mol
Exact Mass295.12
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine
SMILESCC(C)(CCCCl)CNCc1csc2ccccc12
InChIInChI=1S/C16H22ClNS/c1-16(2,8-5-9-17)12-18-10-13-11-19-15-7-4-3-6-14(13)15/h3-4,6-7,11,18H,5,8-10,12H2,1-2H3
InChIKeyPVWFENKBOQMZPW-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.88
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)propan-1-amine
CID 46785290
3-(4-chlorobutyl)-1-benzothiophene
CID 64513988
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2,2-dimethylpentan-1-amine
CID 106140684
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine
CID 115134773
3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135498
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
1-(1-benzothiophen-3-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719584
N-(1-benzothiophen-3-ylmethyl)-3-butoxypropan-1-amine
CID 115575834
2-(1-benzothiophen-3-ylmethylamino)ethanol
CID 60705162
N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
CID 65025851
N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine
CID 63445924

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine (CID 114148978) is N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine is CC(C)(CCCCl)CNCc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine?
The InChIKey is PVWFENKBOQMZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNS/c1-16(2,8-5-9-17)12-18-10-13-11-19-15-7-4-3-6-14(13)15/h3-4,6-7,11,18H,5,8-10,12H2,1-2H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine?
N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine has a molecular weight of 295.88 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine is sourced from PubChem (CID 114148978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).