4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride

C13H27ClN2 — CID 119930987

IUPAC4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride
SMILESCC1CCCN(CC2CCNCC2)CC1.Cl
InChIInChI=1S/C13H26N2.ClH/c1-12-3-2-9-15(10-6-12)11-13-4-7-14-8-5-13;/h12-14H,2-11H2,1H3;1H
InChIKeyHXBVBCDTHPABQR-UHFFFAOYSA-N
MW246.83 g/mol
LogP2.53
Rot. Bonds2

About 4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride

4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride (PubChem CID 119930987) has the molecular formula C13H27ClN2 and a molecular weight of 246.83 g/mol. Its IUPAC name is 4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride.

Molecular Properties

Compound Name4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride
PubChem CID119930987
Molecular FormulaC13H27ClN2
Molecular Weight246.83 g/mol
Exact Mass246.19
IUPAC Name4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride
SMILESCC1CCCN(CC2CCNCC2)CC1.Cl
InChIInChI=1S/C13H26N2.ClH/c1-12-3-2-9-15(10-6-12)11-13-4-7-14-8-5-13;/h12-14H,2-11H2,1H3;1H
InChIKeyHXBVBCDTHPABQR-UHFFFAOYSA-N
XLogP2.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.83
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(piperidin-4-ylmethyl)piperazine;tetrahydrochloride
CID 18770386
1-(cyclopropylmethyl)-4-methylpiperidine
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CID 18770387
(4-methylpiperidin-1-yl)-[1-(piperidin-4-ylmethyl)piperidin-4-yl]methanone
CID 119930695
(3S)-3-methyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
CID 86323532
3-methyl-1-(2-piperidin-4-ylethyl)piperidine;dihydrochloride
CID 56831695
4-methyl-1-[(4-methylcyclohexyl)methyl]-1,5-diazocane
CID 63243515
4-[(2-methylpyrrolidin-1-yl)methyl]piperidine;dihydrochloride
CID 57445880
1-[(4-methylcyclohexyl)methyl]piperidine
CID 58936411
ethane;methane;4-methyl-1-[(4-methylcyclohexyl)methyl]piperidine
CID 167474854
1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanol;hydrochloride
CID 119931316
9-(4-methylpiperidin-1-yl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undecane
CID 175622855

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride?
The IUPAC name of 4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride (CID 119930987) is 4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride.
What is the SMILES notation for 4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride?
The canonical SMILES for 4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride is CC1CCCN(CC2CCNCC2)CC1.Cl.
What is the InChIKey of 4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride?
The InChIKey is HXBVBCDTHPABQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2.ClH/c1-12-3-2-9-15(10-6-12)11-13-4-7-14-8-5-13;/h12-14H,2-11H2,1H3;1H.
What are the key properties of 4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride?
4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride has a molecular weight of 246.83 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride is sourced from PubChem (CID 119930987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).