(4R,7S)-2,4-dimethyl-7-propan-2-ylazepane

C11H23N — CID 130888278

IUPAC(4R,7S)-2,4-dimethyl-7-propan-2-ylazepane
SMILESCC1C[C@H](C)CC[C@@H](C(C)C)N1
InChIInChI=1S/C11H23N/c1-8(2)11-6-5-9(3)7-10(4)12-11/h8-12H,5-7H2,1-4H3/t9-,10?,11+/m1/s1
InChIKeyJXXURRAFYCVEFB-FBKFWFMHSA-N
MW169.31 g/mol
LogP2.81
Rot. Bonds1

About (4R,7S)-2,4-dimethyl-7-propan-2-ylazepane

(4R,7S)-2,4-dimethyl-7-propan-2-ylazepane (PubChem CID 130888278) has the molecular formula C11H23N and a molecular weight of 169.31 g/mol. Its IUPAC name is (4R,7S)-2,4-dimethyl-7-propan-2-ylazepane.

Molecular Properties

Compound Name(4R,7S)-2,4-dimethyl-7-propan-2-ylazepane
PubChem CID130888278
Molecular FormulaC11H23N
Molecular Weight169.31 g/mol
Exact Mass169.18
IUPAC Name(4R,7S)-2,4-dimethyl-7-propan-2-ylazepane
SMILESCC1C[C@H](C)CC[C@@H](C(C)C)N1
InChIInChI=1S/C11H23N/c1-8(2)11-6-5-9(3)7-10(4)12-11/h8-12H,5-7H2,1-4H3/t9-,10?,11+/m1/s1
InChIKeyJXXURRAFYCVEFB-FBKFWFMHSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2,4-dimethyl-7-propan-2-ylazepane?
The IUPAC name of (4R,7S)-2,4-dimethyl-7-propan-2-ylazepane (CID 130888278) is (4R,7S)-2,4-dimethyl-7-propan-2-ylazepane.
What is the SMILES notation for (4R,7S)-2,4-dimethyl-7-propan-2-ylazepane?
The canonical SMILES for (4R,7S)-2,4-dimethyl-7-propan-2-ylazepane is CC1C[C@H](C)CC[C@@H](C(C)C)N1.
What is the InChIKey of (4R,7S)-2,4-dimethyl-7-propan-2-ylazepane?
The InChIKey is JXXURRAFYCVEFB-FBKFWFMHSA-N. The full InChI is InChI=1S/C11H23N/c1-8(2)11-6-5-9(3)7-10(4)12-11/h8-12H,5-7H2,1-4H3/t9-,10?,11+/m1/s1.
What are the key properties of (4R,7S)-2,4-dimethyl-7-propan-2-ylazepane?
(4R,7S)-2,4-dimethyl-7-propan-2-ylazepane has a molecular weight of 169.31 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2,4-dimethyl-7-propan-2-ylazepane is sourced from PubChem (CID 130888278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).