N-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine

C13H27NS — CID 163258149

IUPACN-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine
SMILESCCCN(CC1CCCCSC1)C(C)C
InChIInChI=1S/C13H27NS/c1-4-8-14(12(2)3)10-13-7-5-6-9-15-11-13/h12-13H,4-11H2,1-3H3
InChIKeyHUBWIZNFBLYFQD-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.64
Rot. Bonds5

About N-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine

N-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine (PubChem CID 163258149) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is N-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine
PubChem CID163258149
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC NameN-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine
SMILESCCCN(CC1CCCCSC1)C(C)C
InChIInChI=1S/C13H27NS/c1-4-8-14(12(2)3)10-13-7-5-6-9-15-11-13/h12-13H,4-11H2,1-3H3
InChIKeyHUBWIZNFBLYFQD-UHFFFAOYSA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine?
The IUPAC name of N-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine (CID 163258149) is N-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine.
What is the SMILES notation for N-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine?
The canonical SMILES for N-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine is CCCN(CC1CCCCSC1)C(C)C.
What is the InChIKey of N-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine?
The InChIKey is HUBWIZNFBLYFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-4-8-14(12(2)3)10-13-7-5-6-9-15-11-13/h12-13H,4-11H2,1-3H3.
What are the key properties of N-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine?
N-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine has a molecular weight of 229.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 163258149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).