1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol

C17H41N5O4 — CID 91598305

IUPAC1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol
SMILESCC(O)NCCCCN(CCN(CN(CCN)C(C)O)C(C)O)C(C)O
InChIInChI=1S/C17H41N5O4/c1-14(23)19-8-5-6-9-20(15(2)24)11-12-22(17(4)26)13-21(10-7-18)16(3)25/h14-17,19,23-26H,5-13,18H2,1-4H3
InChIKeyZCAMMKQEEDPZSW-UHFFFAOYSA-N
MW379.55 g/mol
LogP-1.47
Rot. Bonds16

About 1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol

1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol (PubChem CID 91598305) has the molecular formula C17H41N5O4 and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol.

Molecular Properties

Compound Name1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol
PubChem CID91598305
Molecular FormulaC17H41N5O4
Molecular Weight379.55 g/mol
Exact Mass379.32
IUPAC Name1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol
SMILESCC(O)NCCCCN(CCN(CN(CCN)C(C)O)C(C)O)C(C)O
InChIInChI=1S/C17H41N5O4/c1-14(23)19-8-5-6-9-20(15(2)24)11-12-22(17(4)26)13-21(10-7-18)16(3)25/h14-17,19,23-26H,5-13,18H2,1-4H3
InChIKeyZCAMMKQEEDPZSW-UHFFFAOYSA-N
XLogP-1.47
TPSA128.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 5-1.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol with MolForge

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Related Compounds

1-[2-[1-hydroxyethyl(2-hydroxyethyl)amino]ethylamino]ethanol
CID 88556534
6-(1-hydroxyethylamino)hexan-1-ol
CID 57216176
1-(butylamino)ethanol;hydrochloride
CID 20534159
2-aminoethanol;1-[bis(1-hydroxyethyl)amino]ethanol
CID 173459729
1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol
CID 57194430
2-aminoethanol;2-(dimethylamino)ethanol;1-(ethylamino)ethanol
CID 88755673
1-[5-aminopentyl(1-hydroxyethyl)amino]ethanol
CID 87634485
1-[12-aminododecyl(1-hydroxyethyl)amino]ethanol
CID 54281081
N'-(1-aminoethyl)butane-1,4-diamine
CID 21119792
N'-propan-2-yloctane-1,8-diamine
CID 138605826
1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol
CID 19757907
1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine
CID 141297080

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol?
The IUPAC name of 1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol (CID 91598305) is 1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol.
What is the SMILES notation for 1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol?
The canonical SMILES for 1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol is CC(O)NCCCCN(CCN(CN(CCN)C(C)O)C(C)O)C(C)O.
What is the InChIKey of 1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol?
The InChIKey is ZCAMMKQEEDPZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H41N5O4/c1-14(23)19-8-5-6-9-20(15(2)24)11-12-22(17(4)26)13-21(10-7-18)16(3)25/h14-17,19,23-26H,5-13,18H2,1-4H3.
What are the key properties of 1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol?
1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol has a molecular weight of 379.55 g/mol, XLogP of -1.47, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[2-aminoethyl(1-hydroxyethyl)amino]methyl-(1-hydroxyethyl)amino]ethyl-(1-hydroxyethyl)amino]butylamino]ethanol is sourced from PubChem (CID 91598305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).