1-(2-methylidenepiperazin-1-yl)butan-1-imine

C9H17N3 — CID 176715674

IUPAC1-(2-methylidenepiperazin-1-yl)butan-1-imine
SMILES[H]/N=C(\CCC)N1CCNCC1=C
InChIInChI=1S/C9H17N3/c1-3-4-9(10)12-6-5-11-7-8(12)2/h10-11H,2-7H2,1H3/b10-9+
InChIKeyRCKDFOMEVYRWAB-MDZDMXLPSA-N
MW167.26 g/mol
LogP1.18
Rot. Bonds2

About 1-(2-methylidenepiperazin-1-yl)butan-1-imine

1-(2-methylidenepiperazin-1-yl)butan-1-imine (PubChem CID 176715674) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-(2-methylidenepiperazin-1-yl)butan-1-imine.

Molecular Properties

Compound Name1-(2-methylidenepiperazin-1-yl)butan-1-imine
PubChem CID176715674
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-(2-methylidenepiperazin-1-yl)butan-1-imine
SMILES[H]/N=C(\CCC)N1CCNCC1=C
InChIInChI=1S/C9H17N3/c1-3-4-9(10)12-6-5-11-7-8(12)2/h10-11H,2-7H2,1H3/b10-9+
InChIKeyRCKDFOMEVYRWAB-MDZDMXLPSA-N
XLogP1.18
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-Prop-1-en-2-ylpiperazin-2-imine
CID 123148505
N-methyl-1-prop-1-en-2-ylpiperazin-2-imine
CID 123565634
1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-imine
CID 143517293
N-methyl-1-(2-methylidenepiperazin-1-yl)ethanimine
CID 153629257
Ethane;1-prop-1-en-2-ylpiperidin-2-imine
CID 172575743

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenepiperazin-1-yl)butan-1-imine?
The IUPAC name of 1-(2-methylidenepiperazin-1-yl)butan-1-imine (CID 176715674) is 1-(2-methylidenepiperazin-1-yl)butan-1-imine.
What is the SMILES notation for 1-(2-methylidenepiperazin-1-yl)butan-1-imine?
The canonical SMILES for 1-(2-methylidenepiperazin-1-yl)butan-1-imine is [H]/N=C(\CCC)N1CCNCC1=C.
What is the InChIKey of 1-(2-methylidenepiperazin-1-yl)butan-1-imine?
The InChIKey is RCKDFOMEVYRWAB-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H17N3/c1-3-4-9(10)12-6-5-11-7-8(12)2/h10-11H,2-7H2,1H3/b10-9+.
What are the key properties of 1-(2-methylidenepiperazin-1-yl)butan-1-imine?
1-(2-methylidenepiperazin-1-yl)butan-1-imine has a molecular weight of 167.26 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenepiperazin-1-yl)butan-1-imine is sourced from PubChem (CID 176715674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).