3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine

C13H23N3 — CID 145208013

IUPAC3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine
SMILES[H]/N=C1\C2CCC(C2)C1CN1CCN(C)CC1
InChIInChI=1S/C13H23N3/c1-15-4-6-16(7-5-15)9-12-10-2-3-11(8-10)13(12)14/h10-12,14H,2-9H2,1H3/b14-13+
InChIKeyOQOUXINXBCPLSH-BUHFOSPRSA-N
MW221.35 g/mol
LogP1.30
Rot. Bonds2

About 3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine

3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine (PubChem CID 145208013) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine
PubChem CID145208013
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine
SMILES[H]/N=C1\C2CCC(C2)C1CN1CCN(C)CC1
InChIInChI=1S/C13H23N3/c1-15-4-6-16(7-5-15)9-12-10-2-3-11(8-10)13(12)14/h10-12,14H,2-9H2,1H3/b14-13+
InChIKeyOQOUXINXBCPLSH-BUHFOSPRSA-N
XLogP1.30
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one
CID 98112978
3,5-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]cyclohexan-1-one
CID 64734815
3-cyclopropyl-5-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 60500807
1-[(2,2-dichlorocyclopropyl)methyl]-4-methylpiperazine
CID 131041769
[(1R,2S)-2-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]methanol
CID 141428112
1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane
CID 21130153
ethane;1-[(1-ethylpiperidin-4-yl)methyl]-4-methylpiperazine
CID 163403762
1-methyl-4-[(4-propylcyclohexyl)methyl]piperazine
CID 91446978
(3aR,6aS)-5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 174329659
2-[(4-methylpiperazin-1-yl)methyl]cyclohexan-1-one
CID 62615095
(NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 98158042
2-[(4-methylpiperazin-1-yl)methyl]cyclopentan-1-ol
CID 62609875

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine (CID 145208013) is 3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine is [H]/N=C1\C2CCC(C2)C1CN1CCN(C)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine?
The InChIKey is OQOUXINXBCPLSH-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H23N3/c1-15-4-6-16(7-5-15)9-12-10-2-3-11(8-10)13(12)14/h10-12,14H,2-9H2,1H3/b14-13+.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine?
3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine has a molecular weight of 221.35 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 145208013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).