1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine

C16H25ClN2S — CID 62643356

IUPAC1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCCNC(CCN1CCCSCC1)c1ccccc1Cl
InChIInChI=1S/C16H25ClN2S/c1-2-18-16(14-6-3-4-7-15(14)17)8-10-19-9-5-12-20-13-11-19/h3-4,6-7,16,18H,2,5,8-13H2,1H3
InChIKeyPAAHRUJBIJNVON-UHFFFAOYSA-N
MW312.91 g/mol
LogP3.82
Rot. Bonds6

About 1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine

1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 62643356) has the molecular formula C16H25ClN2S and a molecular weight of 312.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine
PubChem CID62643356
Molecular FormulaC16H25ClN2S
Molecular Weight312.91 g/mol
Exact Mass312.14
IUPAC Name1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCCNC(CCN1CCCSCC1)c1ccccc1Cl
InChIInChI=1S/C16H25ClN2S/c1-2-18-16(14-6-3-4-7-15(14)17)8-10-19-9-5-12-20-13-11-19/h3-4,6-7,16,18H,2,5,8-13H2,1H3
InChIKeyPAAHRUJBIJNVON-UHFFFAOYSA-N
XLogP3.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.91
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 62612136
1-(4-bromo-2-chlorophenyl)-N-ethyl-3-thiomorpholin-4-ylpropan-1-amine
CID 82779873
1-[3-(2-chlorophenyl)-3-(ethylamino)propyl]-3-methylpiperidin-4-ol
CID 114682044
3-(azocan-1-yl)-N-ethyl-1-(2-fluorophenyl)propan-1-amine
CID 62644973
1-(2-chlorophenyl)-3-(1-oxo-1,4-thiazinan-4-yl)-N-propylpropan-1-amine
CID 62643827
1-(2-chlorophenyl)-N-ethyl-3-(2-ethyl-5-methylpyrrolidin-1-yl)propan-1-amine
CID 83220497
1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 62644041
3-(azepan-1-yl)-1-(2-fluorophenyl)-N-propylpropan-1-amine
CID 62645138
1-(4-bromo-2-chlorophenyl)-N-propyl-3-pyrrolidin-1-ylpropan-1-amine
CID 82779326
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657896
1-(4-bromophenyl)-N-ethyl-3-piperidin-1-ylpropan-1-amine
CID 62618198
1-[3-(ethylamino)-3-(2-fluorophenyl)propyl]piperidin-3-ol
CID 62642826

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of 1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine (CID 62643356) is 1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for 1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for 1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine is CCNC(CCN1CCCSCC1)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is PAAHRUJBIJNVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2S/c1-2-18-16(14-6-3-4-7-15(14)17)8-10-19-9-5-12-20-13-11-19/h3-4,6-7,16,18H,2,5,8-13H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 312.91 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 62643356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).