2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride

C13H32Cl3N3O5 — CID 70549305

IUPAC2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride
SMILESCl.Cl.Cl.Nc1ccc(N(CCO)CCCNCCO)cc1.O.O.O
InChIInChI=1S/C13H23N3O2.3ClH.3H2O/c14-12-2-4-13(5-3-12)16(9-11-18)8-1-6-15-7-10-17;;;;;;/h2-5,15,17-18H,1,6-11,14H2;3*1H;3*1H2
InChIKeyYZDSQEFKQJFQGN-UHFFFAOYSA-N
MW416.77 g/mol
LogP-1.17
Rot. Bonds9

About 2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride

2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride (PubChem CID 70549305) has the molecular formula C13H32Cl3N3O5 and a molecular weight of 416.77 g/mol. Its IUPAC name is 2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride.

Molecular Properties

Compound Name2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride
PubChem CID70549305
Molecular FormulaC13H32Cl3N3O5
Molecular Weight416.77 g/mol
Exact Mass415.14
IUPAC Name2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride
SMILESCl.Cl.Cl.Nc1ccc(N(CCO)CCCNCCO)cc1.O.O.O
InChIInChI=1S/C13H23N3O2.3ClH.3H2O/c14-12-2-4-13(5-3-12)16(9-11-18)8-1-6-15-7-10-17;;;;;;/h2-5,15,17-18H,1,6-11,14H2;3*1H;3*1H2
InChIKeyYZDSQEFKQJFQGN-UHFFFAOYSA-N
XLogP-1.17
TPSA176.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.77
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride
CID 70637275
2-[4-amino-N-(2-hydroxyethyl)anilino]ethanol
CID 67612353
2-(4-amino-N-ethylanilino)ethanol;hydrate
CID 68828787
3-[N-(2-hydroxyethyl)-4-(2-hydroxyethylamino)anilino]propan-1-ol
CID 140636475
2-[4-amino-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478278
3-[4-[bis(3-hydroxypropyl)amino]-N-(3-hydroxypropyl)anilino]propan-1-ol
CID 67533016
2-(4-amino-N-ethylanilino)ethanol;methanesulfonamide;dihydrochloride
CID 70452511
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-N,4-N-bis(2-aminoethyl)benzene-1,4-diamine
CID 143552121
[4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol
CID 160919172
4-[4-(dibutylamino)phenyl]aniline
CID 174369648
2-[4-amino-3-(2,5-diaminophenyl)-N-(2-hydroxyethyl)anilino]ethanol
CID 18371790

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride?
The IUPAC name of 2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride (CID 70549305) is 2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride.
What is the SMILES notation for 2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride?
The canonical SMILES for 2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride is Cl.Cl.Cl.Nc1ccc(N(CCO)CCCNCCO)cc1.O.O.O.
What is the InChIKey of 2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride?
The InChIKey is YZDSQEFKQJFQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2.3ClH.3H2O/c14-12-2-4-13(5-3-12)16(9-11-18)8-1-6-15-7-10-17;;;;;;/h2-5,15,17-18H,1,6-11,14H2;3*1H;3*1H2.
What are the key properties of 2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride?
2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride has a molecular weight of 416.77 g/mol, XLogP of -1.17, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride is sourced from PubChem (CID 70549305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).