1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine

C14H28N2S — CID 113487394

IUPAC1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine
SMILESCCN1CCCC(NCC2CCSCC2)CC1
InChIInChI=1S/C14H28N2S/c1-2-16-8-3-4-14(5-9-16)15-12-13-6-10-17-11-7-13/h13-15H,2-12H2,1H3
InChIKeyBPPLOTRXLUFULS-UHFFFAOYSA-N
MW256.46 g/mol
LogP2.59
Rot. Bonds4

About 1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine

1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine (PubChem CID 113487394) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine.

Molecular Properties

Compound Name1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine
PubChem CID113487394
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine
SMILESCCN1CCCC(NCC2CCSCC2)CC1
InChIInChI=1S/C14H28N2S/c1-2-16-8-3-4-14(5-9-16)15-12-13-6-10-17-11-7-13/h13-15H,2-12H2,1H3
InChIKeyBPPLOTRXLUFULS-UHFFFAOYSA-N
XLogP2.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopentylmethyl)-1-ethylazepan-4-amine
CID 65074491
N-(cyclobutylmethyl)-1-ethylpiperidin-4-amine
CID 43298506
1-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]piperidin-4-amine
CID 43179038
N-[(1-ethylpiperidin-3-yl)methyl]cyclopentanamine;hydrochloride
CID 115597495
N-[(1-ethylpiperidin-4-yl)methyl]azepan-4-amine
CID 103981902
N-[(1-ethylpiperidin-4-yl)methyl]-4-propylcycloheptan-1-amine
CID 65091371
2-[(1-ethylazepan-4-yl)amino]ethanol
CID 65074439
N-(cyclopropylmethyl)-1-(thiolan-3-ylmethyl)piperidin-4-amine;hydrochloride
CID 120841663
1-propan-2-yl-N-(thiolan-3-ylmethyl)azepan-4-amine
CID 107295361
tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate
CID 113361554
N-(2,2-diethoxyethyl)-1-ethylazepan-4-amine
CID 79547698
N-(cycloheptylmethyl)thian-4-amine
CID 115685592

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine?
The IUPAC name of 1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine (CID 113487394) is 1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine.
What is the SMILES notation for 1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine?
The canonical SMILES for 1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine is CCN1CCCC(NCC2CCSCC2)CC1.
What is the InChIKey of 1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine?
The InChIKey is BPPLOTRXLUFULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-2-16-8-3-4-14(5-9-16)15-12-13-6-10-17-11-7-13/h13-15H,2-12H2,1H3.
What are the key properties of 1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine?
1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine has a molecular weight of 256.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(thian-4-ylmethyl)azepan-4-amine is sourced from PubChem (CID 113487394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).