3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol

C17H18ClNOS — CID 14772340

IUPAC3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol
SMILESOCCCNC1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C17H18ClNOS/c18-13-6-7-16-12(10-13)11-15(19-8-3-9-20)14-4-1-2-5-17(14)21-16/h1-2,4-7,10,15,19-20H,3,8-9,11H2
InChIKeyTYLLJBDLSGZJAU-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.06
Rot. Bonds4

About 3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol

3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol (PubChem CID 14772340) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is 3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol
PubChem CID14772340
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC Name3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol
SMILESOCCCNC1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C17H18ClNOS/c18-13-6-7-16-12(10-13)11-15(19-8-3-9-20)14-4-1-2-5-17(14)21-16/h1-2,4-7,10,15,19-20H,3,8-9,11H2
InChIKeyTYLLJBDLSGZJAU-UHFFFAOYSA-N
XLogP4.06
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine
CID 92759401
(Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine
CID 20840805
N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 97498811
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol
CID 14361272
3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 24837567
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
CID 9499645
3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol
CID 14361286
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
CID 12957333
(6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 826443
(6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine
CID 826341
2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate
CID 6947775

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol?
The IUPAC name of 3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol (CID 14772340) is 3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol is OCCCNC1Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of 3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol?
The InChIKey is TYLLJBDLSGZJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c18-13-6-7-16-12(10-13)11-15(19-8-3-9-20)14-4-1-2-5-17(14)21-16/h1-2,4-7,10,15,19-20H,3,8-9,11H2.
What are the key properties of 3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol?
3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol has a molecular weight of 319.86 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol is sourced from PubChem (CID 14772340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).