N-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine

C14H30N2S — CID 55098818

IUPACN-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine
SMILESCCNC(CCN1CCCSCC1)C(C)(C)C
InChIInChI=1S/C14H30N2S/c1-5-15-13(14(2,3)4)7-9-16-8-6-11-17-12-10-16/h13,15H,5-12H2,1-4H3
InChIKeyKXTBQAMKIFEOJB-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.84
Rot. Bonds5

About N-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine

N-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine (PubChem CID 55098818) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is N-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine.

Molecular Properties

Compound NameN-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine
PubChem CID55098818
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC NameN-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine
SMILESCCNC(CCN1CCCSCC1)C(C)(C)C
InChIInChI=1S/C14H30N2S/c1-5-15-13(14(2,3)4)7-9-16-8-6-11-17-12-10-16/h13,15H,5-12H2,1-4H3
InChIKeyKXTBQAMKIFEOJB-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine?
The IUPAC name of N-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine (CID 55098818) is N-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine.
What is the SMILES notation for N-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine?
The canonical SMILES for N-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine is CCNC(CCN1CCCSCC1)C(C)(C)C.
What is the InChIKey of N-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine?
The InChIKey is KXTBQAMKIFEOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-5-15-13(14(2,3)4)7-9-16-8-6-11-17-12-10-16/h13,15H,5-12H2,1-4H3.
What are the key properties of N-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine?
N-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine has a molecular weight of 258.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,4-dimethyl-1-(1,4-thiazepan-4-yl)pentan-3-amine is sourced from PubChem (CID 55098818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).