5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine

C14H30N2S — CID 107456090

IUPAC5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine
SMILESCCNCCCCCN1CCSC(C)(C)CC1
InChIInChI=1S/C14H30N2S/c1-4-15-9-6-5-7-10-16-11-8-14(2,3)17-13-12-16/h15H,4-13H2,1-3H3
InChIKeyXFFJUGUNSGNBQZ-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.98
Rot. Bonds7

About 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine

5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine (PubChem CID 107456090) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine.

Molecular Properties

Compound Name5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine
PubChem CID107456090
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine
SMILESCCNCCCCCN1CCSC(C)(C)CC1
InChIInChI=1S/C14H30N2S/c1-4-15-9-6-5-7-10-16-11-8-14(2,3)17-13-12-16/h15H,4-13H2,1-3H3
InChIKeyXFFJUGUNSGNBQZ-UHFFFAOYSA-N
XLogP2.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butyl-7,7-dimethyl-1,4-thiazepane
CID 130684561
4-(3-azaspiro[5.5]undecan-3-yl)-N-ethylbutan-1-amine
CID 62931160
5-(4,4-dimethylpiperidin-1-yl)-N-(2-methylpropyl)pentan-1-amine
CID 62930484
4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane
CID 130739897
3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal
CID 107456887
5-(4,4-dimethylpiperidin-1-yl)-N-propylpentan-1-amine
CID 62930314
N-ethyl-4-(4-propylpiperazin-1-yl)butan-1-amine
CID 62424325
4-(4-ethyl-4-methylpiperidin-1-yl)-N-(2-methylpropyl)butan-1-amine
CID 63160182
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate
CID 107456463
N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine
CID 107459657
N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine
CID 107459430
N-propyl-5-thiomorpholin-4-ylpentan-1-amine
CID 62417898

Frequently Asked Questions

What is the IUPAC name of 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine?
The IUPAC name of 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine (CID 107456090) is 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine.
What is the SMILES notation for 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine?
The canonical SMILES for 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine is CCNCCCCCN1CCSC(C)(C)CC1.
What is the InChIKey of 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine?
The InChIKey is XFFJUGUNSGNBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-4-15-9-6-5-7-10-16-11-8-14(2,3)17-13-12-16/h15H,4-13H2,1-3H3.
What are the key properties of 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine?
5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine has a molecular weight of 258.47 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine is sourced from PubChem (CID 107456090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).