4,4-dimethylazepane;hydrochloride

C8H18ClN — CID 66850259

IUPAC4,4-dimethylazepane;hydrochloride
SMILESCC1(C)CCCNCC1.Cl
InChIInChI=1S/C8H17N.ClH/c1-8(2)4-3-6-9-7-5-8;/h9H,3-7H2,1-2H3;1H
InChIKeyBTBSPFCBWNCQRH-UHFFFAOYSA-N
MW163.69 g/mol
LogP2.21
Rot. Bonds

About 4,4-dimethylazepane;hydrochloride

4,4-dimethylazepane;hydrochloride (PubChem CID 66850259) has the molecular formula C8H18ClN and a molecular weight of 163.69 g/mol. Its IUPAC name is 4,4-dimethylazepane;hydrochloride.

Molecular Properties

Compound Name4,4-dimethylazepane;hydrochloride
PubChem CID66850259
Molecular FormulaC8H18ClN
Molecular Weight163.69 g/mol
Exact Mass163.11
IUPAC Name4,4-dimethylazepane;hydrochloride
SMILESCC1(C)CCCNCC1.Cl
InChIInChI=1S/C8H17N.ClH/c1-8(2)4-3-6-9-7-5-8;/h9H,3-7H2,1-2H3;1H
InChIKeyBTBSPFCBWNCQRH-UHFFFAOYSA-N
XLogP2.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.69
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1H-Azepine, hexahydro-3,3,5-trimethyl-
CID 118239
4-Methylazepane
CID 19600416
1H-Azepine, hexahydro-3,5,5-trimethyl-
CID 118240
4-Ethylazepane
CID 17996801
4-(Propan-2-yl)azepane
CID 19964977
4,4-Dimethylazepane
CID 21479113
4-Tert-butylazepane
CID 22764270
Hexahydro-3,3,5,5-tetramethyl-1H-azepine
CID 54129538
4,4-Diethylazepane
CID 75525697
rac-(3R,5S)-3,5-dimethylazepane
CID 95970339
2,6,6-Trimethylazepane
CID 21722342
4-Methylazepane hydrochloride
CID 55206692

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylazepane;hydrochloride?
The IUPAC name of 4,4-dimethylazepane;hydrochloride (CID 66850259) is 4,4-dimethylazepane;hydrochloride.
What is the SMILES notation for 4,4-dimethylazepane;hydrochloride?
The canonical SMILES for 4,4-dimethylazepane;hydrochloride is CC1(C)CCCNCC1.Cl.
What is the InChIKey of 4,4-dimethylazepane;hydrochloride?
The InChIKey is BTBSPFCBWNCQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.ClH/c1-8(2)4-3-6-9-7-5-8;/h9H,3-7H2,1-2H3;1H.
What are the key properties of 4,4-dimethylazepane;hydrochloride?
4,4-dimethylazepane;hydrochloride has a molecular weight of 163.69 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylazepane;hydrochloride is sourced from PubChem (CID 66850259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).