1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride

C13H28ClN3 — CID 120899791

IUPAC1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride
SMILESCC1CCN(C)CCN1CC1(C)CCNC1.Cl
InChIInChI=1S/C13H27N3.ClH/c1-12-4-7-15(3)8-9-16(12)11-13(2)5-6-14-10-13;/h12,14H,4-11H2,1-3H3;1H
InChIKeyFHKADWBZNNBUBP-UHFFFAOYSA-N
MW261.84 g/mol
LogP1.43
Rot. Bonds2

About 1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride

1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride (PubChem CID 120899791) has the molecular formula C13H28ClN3 and a molecular weight of 261.84 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride
PubChem CID120899791
Molecular FormulaC13H28ClN3
Molecular Weight261.84 g/mol
Exact Mass261.20
IUPAC Name1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride
SMILESCC1CCN(C)CCN1CC1(C)CCNC1.Cl
InChIInChI=1S/C13H27N3.ClH/c1-12-4-7-15(3)8-9-16(12)11-13(2)5-6-14-10-13;/h12,14H,4-11H2,1-3H3;1H
InChIKeyFHKADWBZNNBUBP-UHFFFAOYSA-N
XLogP1.43
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.84
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride?
The IUPAC name of 1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride (CID 120899791) is 1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride?
The canonical SMILES for 1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride is CC1CCN(C)CCN1CC1(C)CCNC1.Cl.
What is the InChIKey of 1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride?
The InChIKey is FHKADWBZNNBUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3.ClH/c1-12-4-7-15(3)8-9-16(12)11-13(2)5-6-14-10-13;/h12,14H,4-11H2,1-3H3;1H.
What are the key properties of 1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride?
1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride has a molecular weight of 261.84 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepane;hydrochloride is sourced from PubChem (CID 120899791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).