5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine

C15H22ClNS — CID 114150798

IUPAC5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine
SMILESCC(CCl)CCCNCC1Cc2ccccc2S1
InChIInChI=1S/C15H22ClNS/c1-12(10-16)5-4-8-17-11-14-9-13-6-2-3-7-15(13)18-14/h2-3,6-7,12,14,17H,4-5,8-11H2,1H3
InChIKeySTGWMDKHWRTKSP-UHFFFAOYSA-N
MW283.87 g/mol
LogP3.95
Rot. Bonds7

About 5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine

5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine (PubChem CID 114150798) has the molecular formula C15H22ClNS and a molecular weight of 283.87 g/mol. Its IUPAC name is 5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine
PubChem CID114150798
Molecular FormulaC15H22ClNS
Molecular Weight283.87 g/mol
Exact Mass283.12
IUPAC Name5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine
SMILESCC(CCl)CCCNCC1Cc2ccccc2S1
InChIInChI=1S/C15H22ClNS/c1-12(10-16)5-4-8-17-11-14-9-13-6-2-3-7-15(13)18-14/h2-3,6-7,12,14,17H,4-5,8-11H2,1H3
InChIKeySTGWMDKHWRTKSP-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.87
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pentan-1-amine
CID 79213710
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106045670
N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine
CID 79221945
1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine
CID 79224418
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxy-2-methylpropan-1-amine
CID 79223006
4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide
CID 79214063
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)hexan-2-amine
CID 79223008
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine
CID 83188006
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine
CID 82715413
1-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-4-methylpentan-2-ol
CID 107152561
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-N-propan-2-ylacetamide
CID 79214054
4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine
CID 79224662

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine?
The IUPAC name of 5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine (CID 114150798) is 5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine.
What is the SMILES notation for 5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine?
The canonical SMILES for 5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine is CC(CCl)CCCNCC1Cc2ccccc2S1.
What is the InChIKey of 5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine?
The InChIKey is STGWMDKHWRTKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNS/c1-12(10-16)5-4-8-17-11-14-9-13-6-2-3-7-15(13)18-14/h2-3,6-7,12,14,17H,4-5,8-11H2,1H3.
What are the key properties of 5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine?
5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine has a molecular weight of 283.87 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine is sourced from PubChem (CID 114150798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).