N-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine

C14H30N2S — CID 55069239

IUPACN-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine
SMILESCC(C)(C)NCCCCCN1CCCSCC1
InChIInChI=1S/C14H30N2S/c1-14(2,3)15-8-5-4-6-9-16-10-7-12-17-13-11-16/h15H,4-13H2,1-3H3
InChIKeyKGNYSUGWFVWPGB-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.98
Rot. Bonds6

About N-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine

N-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine (PubChem CID 55069239) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is N-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine
PubChem CID55069239
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC NameN-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine
SMILESCC(C)(C)NCCCCCN1CCCSCC1
InChIInChI=1S/C14H30N2S/c1-14(2,3)15-8-5-4-6-9-16-10-7-12-17-13-11-16/h15H,4-13H2,1-3H3
InChIKeyKGNYSUGWFVWPGB-UHFFFAOYSA-N
XLogP2.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine?
The IUPAC name of N-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine (CID 55069239) is N-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine.
What is the SMILES notation for N-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine?
The canonical SMILES for N-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine is CC(C)(C)NCCCCCN1CCCSCC1.
What is the InChIKey of N-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine?
The InChIKey is KGNYSUGWFVWPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-14(2,3)15-8-5-4-6-9-16-10-7-12-17-13-11-16/h15H,4-13H2,1-3H3.
What are the key properties of N-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine?
N-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine has a molecular weight of 258.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(1,4-thiazepan-4-yl)pentan-1-amine is sourced from PubChem (CID 55069239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).