2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine

C16H22ClNS — CID 142603243

IUPAC2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine
SMILESCCCCCc1c(C(C)CN)sc2c(Cl)cccc12
InChIInChI=1S/C16H22ClNS/c1-3-4-5-7-12-13-8-6-9-14(17)16(13)19-15(12)11(2)10-18/h6,8-9,11H,3-5,7,10,18H2,1-2H3
InChIKeyLQHZHNABVVRUSO-UHFFFAOYSA-N
MW295.88 g/mol
LogP5.35
Rot. Bonds6

About 2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine

2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine (PubChem CID 142603243) has the molecular formula C16H22ClNS and a molecular weight of 295.88 g/mol. Its IUPAC name is 2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine.

Molecular Properties

Compound Name2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine
PubChem CID142603243
Molecular FormulaC16H22ClNS
Molecular Weight295.88 g/mol
Exact Mass295.12
IUPAC Name2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine
SMILESCCCCCc1c(C(C)CN)sc2c(Cl)cccc12
InChIInChI=1S/C16H22ClNS/c1-3-4-5-7-12-13-8-6-9-14(17)16(13)19-15(12)11(2)10-18/h6,8-9,11H,3-5,7,10,18H2,1-2H3
InChIKeyLQHZHNABVVRUSO-UHFFFAOYSA-N
XLogP5.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.88
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-chloro-2-methyl-1-benzothiophen-3-yl)propan-2-amine
CID 83912556
1-chloro-2-pentyl-3-propan-2-ylbenzene
CID 173336336
2-(3-pentylthiophen-2-yl)propan-1-amine
CID 142603244
3-chloro-2-heptylphenol
CID 71090054
2-butyl-3-chloroaniline
CID 14012386
1-chloro-3-methoxy-2-pentylbenzene
CID 173336348
3-chloro-2-octylphenol;2-chlorophenol
CID 90156900
1-chloro-2-hexyl-3-methoxybenzene
CID 166753940
2-(7-chloro-1,3-dimethylindol-2-yl)propan-1-amine
CID 83868342
2-(7-chloro-1,2-dimethylindol-3-yl)propan-1-amine
CID 82496910
1-amino-2-(2,6-dichlorophenyl)nonan-3-ol
CID 114754167
2-[3-chloro-2-(fluoromethyl)phenyl]propan-1-amine
CID 117290539

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine?
The IUPAC name of 2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine (CID 142603243) is 2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine.
What is the SMILES notation for 2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine?
The canonical SMILES for 2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine is CCCCCc1c(C(C)CN)sc2c(Cl)cccc12.
What is the InChIKey of 2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine?
The InChIKey is LQHZHNABVVRUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNS/c1-3-4-5-7-12-13-8-6-9-14(17)16(13)19-15(12)11(2)10-18/h6,8-9,11H,3-5,7,10,18H2,1-2H3.
What are the key properties of 2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine?
2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine has a molecular weight of 295.88 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-3-pentyl-1-benzothiophen-2-yl)propan-1-amine is sourced from PubChem (CID 142603243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).