1-[(4R)-octan-4-yl]azepane

C14H29N — CID 71097376

IUPAC1-[(4R)-octan-4-yl]azepane
SMILESCCCC[C@@H](CCC)N1CCCCCC1
InChIInChI=1S/C14H29N/c1-3-5-11-14(10-4-2)15-12-8-6-7-9-13-15/h14H,3-13H2,1-2H3/t14-/m1/s1
InChIKeyKSHCZYSKIGGKLG-CQSZACIVSA-N
MW211.39 g/mol
LogP4.22
Rot. Bonds6

About 1-[(4R)-octan-4-yl]azepane

1-[(4R)-octan-4-yl]azepane (PubChem CID 71097376) has the molecular formula C14H29N and a molecular weight of 211.39 g/mol. Its IUPAC name is 1-[(4R)-octan-4-yl]azepane.

Molecular Properties

Compound Name1-[(4R)-octan-4-yl]azepane
PubChem CID71097376
Molecular FormulaC14H29N
Molecular Weight211.39 g/mol
Exact Mass211.23
IUPAC Name1-[(4R)-octan-4-yl]azepane
SMILESCCCC[C@@H](CCC)N1CCCCCC1
InChIInChI=1S/C14H29N/c1-3-5-11-14(10-4-2)15-12-8-6-7-9-13-15/h14H,3-13H2,1-2H3/t14-/m1/s1
InChIKeyKSHCZYSKIGGKLG-CQSZACIVSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-octan-4-yl]azepane?
The IUPAC name of 1-[(4R)-octan-4-yl]azepane (CID 71097376) is 1-[(4R)-octan-4-yl]azepane.
What is the SMILES notation for 1-[(4R)-octan-4-yl]azepane?
The canonical SMILES for 1-[(4R)-octan-4-yl]azepane is CCCC[C@@H](CCC)N1CCCCCC1.
What is the InChIKey of 1-[(4R)-octan-4-yl]azepane?
The InChIKey is KSHCZYSKIGGKLG-CQSZACIVSA-N. The full InChI is InChI=1S/C14H29N/c1-3-5-11-14(10-4-2)15-12-8-6-7-9-13-15/h14H,3-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(4R)-octan-4-yl]azepane?
1-[(4R)-octan-4-yl]azepane has a molecular weight of 211.39 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-octan-4-yl]azepane is sourced from PubChem (CID 71097376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).