2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H20ClNOS — CID 82689885

IUPAC2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESClc1cc2c(s1)CCCC2NCC1CCCOC1
InChIInChI=1S/C14H20ClNOS/c15-14-7-11-12(4-1-5-13(11)18-14)16-8-10-3-2-6-17-9-10/h7,10,12,16H,1-6,8-9H2
InChIKeyHWDPLOYPRSNAOW-UHFFFAOYSA-N
MW285.84 g/mol
LogP3.80
Rot. Bonds3

About 2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82689885) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is 2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82689885
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC Name2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESClc1cc2c(s1)CCCC2NCC1CCCOC1
InChIInChI=1S/C14H20ClNOS/c15-14-7-11-12(4-1-5-13(11)18-14)16-8-10-3-2-6-17-9-10/h7,10,12,16H,1-6,8-9H2
InChIKeyHWDPLOYPRSNAOW-UHFFFAOYSA-N
XLogP3.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689953
2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689681
2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690341
N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842320
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114615539
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686236
1-methyl-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 54907070
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-cyclopropylethanol
CID 82690489
1-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 82687038
2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252717

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82689885) is 2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Clc1cc2c(s1)CCCC2NCC1CCCOC1.
What is the InChIKey of 2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is HWDPLOYPRSNAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS/c15-14-7-11-12(4-1-5-13(11)18-14)16-8-10-3-2-6-17-9-10/h7,10,12,16H,1-6,8-9H2.
What are the key properties of 2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 285.84 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82689885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).