N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine

C18H36N2S — CID 107459367

IUPACN-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine
SMILESCCNCC1(CN2CCSC(C)(C)CC2)CCC(C)CC1
InChIInChI=1S/C18H36N2S/c1-5-19-14-18(8-6-16(2)7-9-18)15-20-11-10-17(3,4)21-13-12-20/h16,19H,5-15H2,1-4H3
InChIKeyRUMDVCAEXWUTKM-UHFFFAOYSA-N
MW312.57 g/mol
LogP4.01
Rot. Bonds5

About N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine

N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine (PubChem CID 107459367) has the molecular formula C18H36N2S and a molecular weight of 312.57 g/mol. Its IUPAC name is N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine
PubChem CID107459367
Molecular FormulaC18H36N2S
Molecular Weight312.57 g/mol
Exact Mass312.26
IUPAC NameN-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine
SMILESCCNCC1(CN2CCSC(C)(C)CC2)CCC(C)CC1
InChIInChI=1S/C18H36N2S/c1-5-19-14-18(8-6-16(2)7-9-18)15-20-11-10-17(3,4)21-13-12-20/h16,19H,5-15H2,1-4H3
InChIKeyRUMDVCAEXWUTKM-UHFFFAOYSA-N
XLogP4.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine
CID 107459430
1-[[1-(ethylaminomethyl)-4-methylcyclohexyl]methyl]-4-methylazepan-4-ol
CID 107408681
1-[1-[[1-(ethylaminomethyl)-4-methylcyclohexyl]methyl]piperidin-4-yl]ethanol
CID 106837777
4-methyl-1-[[4-methyl-1-(propylaminomethyl)cyclohexyl]methyl]piperidin-4-ol
CID 81107475
1-[[1-(ethylaminomethyl)-4-methylcyclohexyl]methyl]-4-methylpiperidin-3-ol
CID 102967040
1-[[1-(ethylaminomethyl)-4-methylcyclohexyl]methyl]-3-methylpiperidin-4-ol
CID 114682040
4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane
CID 107458344
N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 107459363
5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine
CID 107456090
[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cycloheptyl]methanamine
CID 107456185
N-[[1-[(4-ethylpiperazin-1-yl)methyl]cyclopentyl]methyl]ethanamine
CID 62263344
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 N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine (CID 107459367) is N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine is CCNCC1(CN2CCSC(C)(C)CC2)CCC(C)CC1.
What is the InChIKey of N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine?
The InChIKey is RUMDVCAEXWUTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2S/c1-5-19-14-18(8-6-16(2)7-9-18)15-20-11-10-17(3,4)21-13-12-20/h16,19H,5-15H2,1-4H3.
What are the key properties of N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine?
N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine has a molecular weight of 312.57 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine is sourced from PubChem (CID 107459367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).