7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C14H21NOS — CID 82889404

IUPAC7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCOc1ccc2c(c1)C(NC)C(C)CSC2
InChIInChI=1S/C14H21NOS/c1-4-16-12-6-5-11-9-17-8-10(2)14(15-3)13(11)7-12/h5-7,10,14-15H,4,8-9H2,1-3H3
InChIKeyFCTKAIWSDKNYCP-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.23
Rot. Bonds3

About 7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82889404) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82889404
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCOc1ccc2c(c1)C(NC)C(C)CSC2
InChIInChI=1S/C14H21NOS/c1-4-16-12-6-5-11-9-17-8-10(2)14(15-3)13(11)7-12/h5-7,10,14-15H,4,8-9H2,1-3H3
InChIKeyFCTKAIWSDKNYCP-UHFFFAOYSA-N
XLogP3.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine with MolForge

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Related Compounds

7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82885777
3-ethoxy-N,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 55155020
3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356650
N-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888975
6-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887708
6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356748
(1R,2R)-2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-ol
CID 12051572
(4S)-6-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886827
(5R)-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82885997
3-ethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62737273
(5S)-3-ethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79014278
5-ethoxy-2,3-dihydro-1H-inden-2-amine
CID 90944154

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82889404) is 7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CCOc1ccc2c(c1)C(NC)C(C)CSC2.
What is the InChIKey of 7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is FCTKAIWSDKNYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-4-16-12-6-5-11-9-17-8-10(2)14(15-3)13(11)7-12/h5-7,10,14-15H,4,8-9H2,1-3H3.
What are the key properties of 7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 251.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82889404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).