2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol

C12H21N3O — CID 139311008

IUPAC2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol
SMILESNC1=CCC(N2CCN(CCO)CC2)C=C1
InChIInChI=1S/C12H21N3O/c13-11-1-3-12(4-2-11)15-7-5-14(6-8-15)9-10-16/h1-3,12,16H,4-10,13H2
InChIKeyCSQVQZCDHHSVPF-UHFFFAOYSA-N
MW223.32 g/mol
LogP-0.23
Rot. Bonds3

About 2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol

2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol (PubChem CID 139311008) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol
PubChem CID139311008
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol
SMILESNC1=CCC(N2CCN(CCO)CC2)C=C1
InChIInChI=1S/C12H21N3O/c13-11-1-3-12(4-2-11)15-7-5-14(6-8-15)9-10-16/h1-3,12,16H,4-10,13H2
InChIKeyCSQVQZCDHHSVPF-UHFFFAOYSA-N
XLogP-0.23
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol (CID 139311008) is 2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol is NC1=CCC(N2CCN(CCO)CC2)C=C1.
What is the InChIKey of 2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol?
The InChIKey is CSQVQZCDHHSVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c13-11-1-3-12(4-2-11)15-7-5-14(6-8-15)9-10-16/h1-3,12,16H,4-10,13H2.
What are the key properties of 2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol?
2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol has a molecular weight of 223.32 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 139311008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).