N-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine

C14H29NS2 — CID 134941715

IUPACN-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine
SMILESCCCCC(CC1SCCCS1)NC(C)CC
InChIInChI=1S/C14H29NS2/c1-4-6-8-13(15-12(3)5-2)11-14-16-9-7-10-17-14/h12-15H,4-11H2,1-3H3
InChIKeyAQVUEHQMJBAKOP-UHFFFAOYSA-N
MW275.53 g/mol
LogP4.52
Rot. Bonds8

About N-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine

N-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine (PubChem CID 134941715) has the molecular formula C14H29NS2 and a molecular weight of 275.53 g/mol. Its IUPAC name is N-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine.

Molecular Properties

Compound NameN-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine
PubChem CID134941715
Molecular FormulaC14H29NS2
Molecular Weight275.53 g/mol
Exact Mass275.17
IUPAC NameN-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine
SMILESCCCCC(CC1SCCCS1)NC(C)CC
InChIInChI=1S/C14H29NS2/c1-4-6-8-13(15-12(3)5-2)11-14-16-9-7-10-17-14/h12-15H,4-11H2,1-3H3
InChIKeyAQVUEHQMJBAKOP-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine?
The IUPAC name of N-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine (CID 134941715) is N-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine.
What is the SMILES notation for N-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine?
The canonical SMILES for N-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine is CCCCC(CC1SCCCS1)NC(C)CC.
What is the InChIKey of N-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine?
The InChIKey is AQVUEHQMJBAKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS2/c1-4-6-8-13(15-12(3)5-2)11-14-16-9-7-10-17-14/h12-15H,4-11H2,1-3H3.
What are the key properties of N-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine?
N-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine has a molecular weight of 275.53 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(1,3-dithian-2-yl)hexan-2-amine is sourced from PubChem (CID 134941715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).