N,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine

C18H30N4 — CID 82163593

IUPACN,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine
SMILESCN(C)CCCCN1Cc2cccc(N3CCNCC3)c2C1
InChIInChI=1S/C18H30N4/c1-20(2)10-3-4-11-21-14-16-6-5-7-18(17(16)15-21)22-12-8-19-9-13-22/h5-7,19H,3-4,8-15H2,1-2H3
InChIKeyPSFGNGYUXCLLNQ-UHFFFAOYSA-N
MW302.47 g/mol
LogP1.75
Rot. Bonds6

About N,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine

N,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine (PubChem CID 82163593) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is N,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine
PubChem CID82163593
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC NameN,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine
SMILESCN(C)CCCCN1Cc2cccc(N3CCNCC3)c2C1
InChIInChI=1S/C18H30N4/c1-20(2)10-3-4-11-21-14-16-6-5-7-18(17(16)15-21)22-12-8-19-9-13-22/h5-7,19H,3-4,8-15H2,1-2H3
InChIKeyPSFGNGYUXCLLNQ-UHFFFAOYSA-N
XLogP1.75
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine?
The IUPAC name of N,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine (CID 82163593) is N,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine.
What is the SMILES notation for N,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine?
The canonical SMILES for N,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine is CN(C)CCCCN1Cc2cccc(N3CCNCC3)c2C1.
What is the InChIKey of N,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine?
The InChIKey is PSFGNGYUXCLLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-20(2)10-3-4-11-21-14-16-6-5-7-18(17(16)15-21)22-12-8-19-9-13-22/h5-7,19H,3-4,8-15H2,1-2H3.
What are the key properties of N,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine?
N,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine has a molecular weight of 302.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine is sourced from PubChem (CID 82163593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).