1-[(4-methylpyrrolidin-3-yl)methyl]azepane

C12H24N2 — CID 63715689

IUPAC1-[(4-methylpyrrolidin-3-yl)methyl]azepane
SMILESCC1CNCC1CN1CCCCCC1
InChIInChI=1S/C12H24N2/c1-11-8-13-9-12(11)10-14-6-4-2-3-5-7-14/h11-13H,2-10H2,1H3
InChIKeyKYTBNUAGDCIUNH-UHFFFAOYSA-N
MW196.34 g/mol
LogP1.72
Rot. Bonds2

About 1-[(4-methylpyrrolidin-3-yl)methyl]azepane

1-[(4-methylpyrrolidin-3-yl)methyl]azepane (PubChem CID 63715689) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 1-[(4-methylpyrrolidin-3-yl)methyl]azepane.

Molecular Properties

Compound Name1-[(4-methylpyrrolidin-3-yl)methyl]azepane
PubChem CID63715689
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name1-[(4-methylpyrrolidin-3-yl)methyl]azepane
SMILESCC1CNCC1CN1CCCCCC1
InChIInChI=1S/C12H24N2/c1-11-8-13-9-12(11)10-14-6-4-2-3-5-7-14/h11-13H,2-10H2,1H3
InChIKeyKYTBNUAGDCIUNH-UHFFFAOYSA-N
XLogP1.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-methylpyrrolidin-3-yl)methyl]-4-propan-2-ylpiperazine
CID 63714372
1-[(4-methylpyrrolidin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 63714384
4-ethyl-4-methyl-1-[(4-methylpyrrolidin-3-yl)methyl]piperidine
CID 63715030
3-fluoro-1-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]pyrrolidine
CID 164657937
1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane
CID 142524325
(3R,4R)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol
CID 129314168
1-methyl-6-[(4-methylpyrrolidin-3-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81199895
3,3-difluoro-1-[(4-methylpyrrolidin-3-yl)methyl]pyrrolidine
CID 130646465
3-[(4-methylpyrrolidin-3-yl)methyl]-3-azabicyclo[4.1.0]heptane
CID 164650694
3-methoxy-4-methyl-1-[(4-methylpyrrolidin-3-yl)methyl]piperidine
CID 102963551
3-[(3-methoxy-3-methylazetidin-1-yl)methyl]-4-methylpyrrolidine
CID 130848466
1-(2,3-dimethylphenyl)-4-[(4-methylpyrrolidin-3-yl)methyl]piperazine
CID 63715523

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylpyrrolidin-3-yl)methyl]azepane?
The IUPAC name of 1-[(4-methylpyrrolidin-3-yl)methyl]azepane (CID 63715689) is 1-[(4-methylpyrrolidin-3-yl)methyl]azepane.
What is the SMILES notation for 1-[(4-methylpyrrolidin-3-yl)methyl]azepane?
The canonical SMILES for 1-[(4-methylpyrrolidin-3-yl)methyl]azepane is CC1CNCC1CN1CCCCCC1.
What is the InChIKey of 1-[(4-methylpyrrolidin-3-yl)methyl]azepane?
The InChIKey is KYTBNUAGDCIUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-11-8-13-9-12(11)10-14-6-4-2-3-5-7-14/h11-13H,2-10H2,1H3.
What are the key properties of 1-[(4-methylpyrrolidin-3-yl)methyl]azepane?
1-[(4-methylpyrrolidin-3-yl)methyl]azepane has a molecular weight of 196.34 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpyrrolidin-3-yl)methyl]azepane is sourced from PubChem (CID 63715689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).