1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol

C12H24N4O — CID 163806261

IUPAC1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol
SMILESCNC1=CCC(N(CC(N)N)CC(C)O)C=C1
InChIInChI=1S/C12H24N4O/c1-9(17)7-16(8-12(13)14)11-5-3-10(15-2)4-6-11/h3-5,9,11-12,15,17H,6-8,13-14H2,1-2H3
InChIKeyQKAPDBNNTKEFCQ-UHFFFAOYSA-N
MW240.35 g/mol
LogP-0.66
Rot. Bonds6

About 1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol

1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol (PubChem CID 163806261) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol
PubChem CID163806261
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC Name1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol
SMILESCNC1=CCC(N(CC(N)N)CC(C)O)C=C1
InChIInChI=1S/C12H24N4O/c1-9(17)7-16(8-12(13)14)11-5-3-10(15-2)4-6-11/h3-5,9,11-12,15,17H,6-8,13-14H2,1-2H3
InChIKeyQKAPDBNNTKEFCQ-UHFFFAOYSA-N
XLogP-0.66
TPSA87.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1,2-Dihydropyridin-2-yl)-2-(dimethylamino)ethanol
CID 19041118
2-[4-(3-Aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol
CID 68306182
1-(2-Methyl-1,2-dihydropyridin-5-yl)azetidin-3-ol
CID 118487340
2-[4-(4-Aminocyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanol
CID 123776511
2-[[(2E,4Z)-hepta-2,4-dien-3-yl]-[2-(methylamino)ethyl]amino]ethanol
CID 129262282
2-[2-[(4,6-Dimethyl-1,2-dihydropyridin-3-yl)methyl-ethylamino]ethylamino]ethanol
CID 134406736
2-[4-(4-Aminocyclohexa-2,4-dien-1-yl)piperazin-1-yl]ethanol
CID 139311008
2-[(2-Aminocyclohexa-2,4-dien-1-yl)amino]ethanol
CID 141134918
1-[2-(aminomethyl)-2H-pyridin-1-yl]propan-2-ol
CID 141799570
2-[Cyclohexa-1,5-dien-1-yl-[2-(methylamino)ethyl]amino]ethanol
CID 156231807
1-(4-Aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol
CID 163787688
1-[2,2-Diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol;uranium(2+)
CID 163806260

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol?
The IUPAC name of 1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol (CID 163806261) is 1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol?
The canonical SMILES for 1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol is CNC1=CCC(N(CC(N)N)CC(C)O)C=C1.
What is the InChIKey of 1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol?
The InChIKey is QKAPDBNNTKEFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c1-9(17)7-16(8-12(13)14)11-5-3-10(15-2)4-6-11/h3-5,9,11-12,15,17H,6-8,13-14H2,1-2H3.
What are the key properties of 1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol?
1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol has a molecular weight of 240.35 g/mol, XLogP of -0.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-diaminoethyl-[4-(methylamino)cyclohexa-2,4-dien-1-yl]amino]propan-2-ol is sourced from PubChem (CID 163806261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).