2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine

C14H30N2S — CID 55056311

IUPAC2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCC(C)CNCC(C)(C)CN1CCCSCC1
InChIInChI=1S/C14H30N2S/c1-13(2)10-15-11-14(3,4)12-16-6-5-8-17-9-7-16/h13,15H,5-12H2,1-4H3
InChIKeyVNHHUCMUUXOWLT-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.70
Rot. Bonds6

About 2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine

2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 55056311) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine
PubChem CID55056311
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCC(C)CNCC(C)(C)CN1CCCSCC1
InChIInChI=1S/C14H30N2S/c1-13(2)10-15-11-14(3,4)12-16-6-5-8-17-9-7-16/h13,15H,5-12H2,1-4H3
InChIKeyVNHHUCMUUXOWLT-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of 2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine (CID 55056311) is 2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for 2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for 2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine is CC(C)CNCC(C)(C)CN1CCCSCC1.
What is the InChIKey of 2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is VNHHUCMUUXOWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-13(2)10-15-11-14(3,4)12-16-6-5-8-17-9-7-16/h13,15H,5-12H2,1-4H3.
What are the key properties of 2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine?
2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 258.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 55056311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).