1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine

C16H32N2OS — CID 107456220

IUPAC1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine
SMILESCCOC1CC(N)(CN2CCSC(C)(C)CC2)C1(C)C
InChIInChI=1S/C16H32N2OS/c1-6-19-13-11-16(17,15(13,4)5)12-18-8-7-14(2,3)20-10-9-18/h13H,6-12,17H2,1-5H3
InChIKeyLEKVPZKTXCZKPE-UHFFFAOYSA-N
MW300.51 g/mol
LogP2.74
Rot. Bonds4

About 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine

1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine (PubChem CID 107456220) has the molecular formula C16H32N2OS and a molecular weight of 300.51 g/mol. Its IUPAC name is 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine.

Molecular Properties

Compound Name1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine
PubChem CID107456220
Molecular FormulaC16H32N2OS
Molecular Weight300.51 g/mol
Exact Mass300.22
IUPAC Name1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine
SMILESCCOC1CC(N)(CN2CCSC(C)(C)CC2)C1(C)C
InChIInChI=1S/C16H32N2OS/c1-6-19-13-11-16(17,15(13,4)5)12-18-8-7-14(2,3)20-10-9-18/h13H,6-12,17H2,1-5H3
InChIKeyLEKVPZKTXCZKPE-UHFFFAOYSA-N
XLogP2.74
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine with MolForge

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Related Compounds

1-(8-azaspiro[4.5]decan-8-ylmethyl)-3-ethoxy-2,2-dimethylcyclobutan-1-amine
CID 114830560
3-ethoxy-1-[(3-methoxypyrrolidin-1-yl)methyl]-2,2-dimethylcyclobutan-1-amine
CID 103534678
3-ethoxy-2,2-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)cyclobutan-1-amine
CID 114830674
3-ethoxy-1-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-2,2-dimethylcyclobutan-1-amine
CID 114830648
3-ethoxy-1-[[3-(methoxymethyl)piperidin-1-yl]methyl]-2,2-dimethylcyclobutan-1-amine
CID 106587370
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-ethoxy-2,2-dimethylcyclobutan-1-amine
CID 114830217
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine
CID 107456216
(1-amino-3-ethoxy-2,2-dimethylcyclobutyl)methanol
CID 75524980
[(1S,3R)-1-amino-3-ethoxy-2,2-dimethylcyclobutyl]methanol
CID 97358944
1-[(2,5-dimethylpiperidin-1-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine
CID 114830668
4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane
CID 107458344
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine
CID 107456168

Frequently Asked Questions

What is the IUPAC name of 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine?
The IUPAC name of 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine (CID 107456220) is 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine.
What is the SMILES notation for 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine?
The canonical SMILES for 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine is CCOC1CC(N)(CN2CCSC(C)(C)CC2)C1(C)C.
What is the InChIKey of 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine?
The InChIKey is LEKVPZKTXCZKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2OS/c1-6-19-13-11-16(17,15(13,4)5)12-18-8-7-14(2,3)20-10-9-18/h13H,6-12,17H2,1-5H3.
What are the key properties of 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine?
1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine has a molecular weight of 300.51 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine is sourced from PubChem (CID 107456220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).