(3R,5S)-3,5-dimethylazepane

C8H17N — CID 95970339

IUPAC(3R,5S)-3,5-dimethylazepane
SMILESC[C@@H]1CCNC[C@H](C)C1
InChIInChI=1S/C8H17N/c1-7-3-4-9-6-8(2)5-7/h7-9H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyJUFCUCAZFRNTIB-HTQZYQBOSA-N
MW127.23 g/mol
LogP1.64
Rot. Bonds

About (3R,5S)-3,5-dimethylazepane

(3R,5S)-3,5-dimethylazepane (PubChem CID 95970339) has the molecular formula C8H17N and a molecular weight of 127.23 g/mol. Its IUPAC name is (3R,5S)-3,5-dimethylazepane.

Molecular Properties

Compound Name(3R,5S)-3,5-dimethylazepane
PubChem CID95970339
Molecular FormulaC8H17N
Molecular Weight127.23 g/mol
Exact Mass127.14
IUPAC Name(3R,5S)-3,5-dimethylazepane
SMILESC[C@@H]1CCNC[C@H](C)C1
InChIInChI=1S/C8H17N/c1-7-3-4-9-6-8(2)5-7/h7-9H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyJUFCUCAZFRNTIB-HTQZYQBOSA-N
XLogP1.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Bis(2-ethylhexyl)amine
CID 7791
4-Propylpiperidine
CID 31169
1,3-Propanediamine, N1-(2-ethylhexyl)-
CID 114486
1H-Azepine, hexahydro-3,3,5-trimethyl-
CID 118239
4-Methylazepane
CID 19600416
4,4-Dimethylazepane hydrochloride
CID 66850259
(Cyclohexylmethyl)(propyl)amine
CID 551629
1H-Azepine, hexahydro-3,5,5-trimethyl-
CID 118240
1H-Azepine, hexahydro-1-(cyclohexylmethyl)-, hydrochloride
CID 21104
Pentylamine, N-ethyl-2-propyl-, hydrochloride
CID 104443
4-Ethylazepane
CID 17996801
4-(Propan-2-yl)azepane
CID 19964977

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,5-dimethylazepane?
The IUPAC name of (3R,5S)-3,5-dimethylazepane (CID 95970339) is (3R,5S)-3,5-dimethylazepane.
What is the SMILES notation for (3R,5S)-3,5-dimethylazepane?
The canonical SMILES for (3R,5S)-3,5-dimethylazepane is C[C@@H]1CCNC[C@H](C)C1.
What is the InChIKey of (3R,5S)-3,5-dimethylazepane?
The InChIKey is JUFCUCAZFRNTIB-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H17N/c1-7-3-4-9-6-8(2)5-7/h7-9H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (3R,5S)-3,5-dimethylazepane?
(3R,5S)-3,5-dimethylazepane has a molecular weight of 127.23 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5-dimethylazepane is sourced from PubChem (CID 95970339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).