2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine

C13H19NOS — CID 82388911

IUPAC2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine
SMILESCOc1ccc2c(c1)C(CCN)CCCS2
InChIInChI=1S/C13H19NOS/c1-15-11-4-5-13-12(9-11)10(6-7-14)3-2-8-16-13/h4-5,9-10H,2-3,6-8,14H2,1H3
InChIKeyQHXKCCHMUXQDNG-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.01
Rot. Bonds3

About 2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine

2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine (PubChem CID 82388911) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine.

Molecular Properties

Compound Name2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine
PubChem CID82388911
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine
SMILESCOc1ccc2c(c1)C(CCN)CCCS2
InChIInChI=1S/C13H19NOS/c1-15-11-4-5-13-12(9-11)10(6-7-14)3-2-8-16-13/h4-5,9-10H,2-3,6-8,14H2,1H3
InChIKeyQHXKCCHMUXQDNG-UHFFFAOYSA-N
XLogP3.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol
CID 82391933
2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanamine
CID 10900371
4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene
CID 83841981
6-methoxy-3,4-dihydro-2H-thiochromene-4-carbaldehyde
CID 83909235
(2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol
CID 99824226
N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine
CID 166234247
N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
CID 102972118
2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 83911058
(2R)-2-[(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)methyl]pyrrolidine
CID 178102485
2-(6,7-dichloro-3,4-dihydro-2H-thiochromen-4-yl)ethanamine
CID 82624140
2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethanol
CID 15720552
2-[(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine
CID 178102472

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine?
The IUPAC name of 2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine (CID 82388911) is 2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine.
What is the SMILES notation for 2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine?
The canonical SMILES for 2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine is COc1ccc2c(c1)C(CCN)CCCS2.
What is the InChIKey of 2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine?
The InChIKey is QHXKCCHMUXQDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-15-11-4-5-13-12(9-11)10(6-7-14)3-2-8-16-13/h4-5,9-10H,2-3,6-8,14H2,1H3.
What are the key properties of 2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine?
2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine has a molecular weight of 237.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine is sourced from PubChem (CID 82388911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).