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

C16H26N2S — CID 62612136

IUPACN-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCCNC(CCN1CCCSCC1)c1ccccc1
InChIInChI=1S/C16H26N2S/c1-2-17-16(15-7-4-3-5-8-15)9-11-18-10-6-13-19-14-12-18/h3-5,7-8,16-17H,2,6,9-14H2,1H3
InChIKeyGHMUHXHEQFSQMX-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.17
Rot. Bonds6

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

N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 62612136) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
PubChem CID62612136
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC NameN-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCCNC(CCN1CCCSCC1)c1ccccc1
InChIInChI=1S/C16H26N2S/c1-2-17-16(15-7-4-3-5-8-15)9-11-18-10-6-13-19-14-12-18/h3-5,7-8,16-17H,2,6,9-14H2,1H3
InChIKeyGHMUHXHEQFSQMX-UHFFFAOYSA-N
XLogP3.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 62643356
1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 62644041
N-ethyl-1-phenyl-3-(3,4,5-trimethylpiperazin-1-yl)propan-1-amine
CID 114539589
1-(4-bromophenyl)-N-ethyl-3-piperidin-1-ylpropan-1-amine
CID 62618198
N-ethyl-3-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpropan-1-amine
CID 63971237
(1R)-N-ethyl-1-phenyl-2-pyrrolidin-1-ylethanamine;molecular hydrogen
CID 143114287
N-methyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-amine;hydrochloride
CID 53487306
N-ethyl-2-methyl-1-phenyl-3-thiomorpholin-4-ylpropan-1-amine
CID 62618034
3-(4-methylazepan-1-yl)-1-phenyl-N-propylpropan-1-amine
CID 63624687
3-(azocan-1-yl)-N-ethyl-1-(2-fluorophenyl)propan-1-amine
CID 62644973
1-phenyl-N-(3-piperidin-1-ylpropyl)butan-1-amine
CID 43098185
1-(4-bromo-2-chlorophenyl)-N-ethyl-3-thiomorpholin-4-ylpropan-1-amine
CID 82779873

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (CID 62612136) is N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine is CCNC(CCN1CCCSCC1)c1ccccc1.
What is the InChIKey of N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is GHMUHXHEQFSQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-2-17-16(15-7-4-3-5-8-15)9-11-18-10-6-13-19-14-12-18/h3-5,7-8,16-17H,2,6,9-14H2,1H3.
What are the key properties of N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 278.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 62612136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).