(4R,5R)-1,4,5-trimethylazepane

C9H19N — CID 135037372

IUPAC(4R,5R)-1,4,5-trimethylazepane
SMILESC[C@@H]1CCN(C)CC[C@H]1C
InChIInChI=1S/C9H19N/c1-8-4-6-10(3)7-5-9(8)2/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyBHKOPRFGRJVEJU-RKDXNWHRSA-N
MW141.26 g/mol
LogP1.98
Rot. Bonds

About (4R,5R)-1,4,5-trimethylazepane

(4R,5R)-1,4,5-trimethylazepane (PubChem CID 135037372) has the molecular formula C9H19N and a molecular weight of 141.26 g/mol. Its IUPAC name is (4R,5R)-1,4,5-trimethylazepane.

Molecular Properties

Compound Name(4R,5R)-1,4,5-trimethylazepane
PubChem CID135037372
Molecular FormulaC9H19N
Molecular Weight141.26 g/mol
Exact Mass141.15
IUPAC Name(4R,5R)-1,4,5-trimethylazepane
SMILESC[C@@H]1CCN(C)CC[C@H]1C
InChIInChI=1S/C9H19N/c1-8-4-6-10(3)7-5-9(8)2/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyBHKOPRFGRJVEJU-RKDXNWHRSA-N
XLogP1.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1,4,5-trimethylazepane?
The IUPAC name of (4R,5R)-1,4,5-trimethylazepane (CID 135037372) is (4R,5R)-1,4,5-trimethylazepane.
What is the SMILES notation for (4R,5R)-1,4,5-trimethylazepane?
The canonical SMILES for (4R,5R)-1,4,5-trimethylazepane is C[C@@H]1CCN(C)CC[C@H]1C.
What is the InChIKey of (4R,5R)-1,4,5-trimethylazepane?
The InChIKey is BHKOPRFGRJVEJU-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H19N/c1-8-4-6-10(3)7-5-9(8)2/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of (4R,5R)-1,4,5-trimethylazepane?
(4R,5R)-1,4,5-trimethylazepane has a molecular weight of 141.26 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1,4,5-trimethylazepane is sourced from PubChem (CID 135037372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).