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

C17H28N2S — CID 62271130

IUPACN-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCCNCC(C)(CN1CCCSCC1)c1ccccc1
InChIInChI=1S/C17H28N2S/c1-3-18-14-17(2,16-8-5-4-6-9-16)15-19-10-7-12-20-13-11-19/h4-6,8-9,18H,3,7,10-15H2,1-2H3
InChIKeyWPNYFEHMEOWKLY-UHFFFAOYSA-N
MW292.49 g/mol
LogP2.99
Rot. Bonds6

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

N-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 62271130) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is N-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
PubChem CID62271130
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC NameN-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCCNCC(C)(CN1CCCSCC1)c1ccccc1
InChIInChI=1S/C17H28N2S/c1-3-18-14-17(2,16-8-5-4-6-9-16)15-19-10-7-12-20-13-11-19/h4-6,8-9,18H,3,7,10-15H2,1-2H3
InChIKeyWPNYFEHMEOWKLY-UHFFFAOYSA-N
XLogP2.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 55056359
3-(azocan-1-yl)-N-ethyl-2-methyl-2-phenylpropan-1-amine
CID 62262873
2-methyl-2-phenyl-N-propyl-3-thiomorpholin-4-ylpropan-1-amine
CID 62261570
N-ethyl-3-(3-ethylpiperidin-1-yl)-2-methyl-2-phenylpropan-1-amine
CID 62258575
N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine
CID 62270235
2-methyl-2-phenyl-N-propan-2-yl-3-pyrrolidin-1-ylpropan-1-amine
CID 62262976
2-methyl-3-morpholin-4-yl-2-phenyl-N-propylpropan-1-amine
CID 62263166
[1-[3-(ethylamino)-2-methyl-2-phenylpropyl]pyrrolidin-2-yl]methanol
CID 62259805
[1-[3-(ethylamino)-2-methyl-2-phenylpropyl]piperidin-2-yl]methanol
CID 62260867
3-(4,4-dimethylazepan-1-yl)-N,2-dimethyl-2-phenylpropan-1-amine
CID 65282057
3-(4-ethylpiperazin-1-yl)-2-methyl-2-phenylpropan-1-amine
CID 55051607
N,N-dimethyl-1-[2-methyl-3-(methylamino)-2-phenylpropyl]piperidin-4-amine
CID 62257862

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of N-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (CID 62271130) is N-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for N-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for N-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine is CCNCC(C)(CN1CCCSCC1)c1ccccc1.
What is the InChIKey of N-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is WPNYFEHMEOWKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-3-18-14-17(2,16-8-5-4-6-9-16)15-19-10-7-12-20-13-11-19/h4-6,8-9,18H,3,7,10-15H2,1-2H3.
What are the key properties of N-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
N-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 292.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 62271130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).