1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol

C17H31N3O — CID 177368285

IUPAC1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol
SMILESCCc1ccccc1C(C)(O)NCCCCNCCCN
InChIInChI=1S/C17H31N3O/c1-3-15-9-4-5-10-16(15)17(2,21)20-14-7-6-12-19-13-8-11-18/h4-5,9-10,19-21H,3,6-8,11-14,18H2,1-2H3
InChIKeyRRNURSXRYMWEGM-UHFFFAOYSA-N
MW293.45 g/mol
LogP1.72
Rot. Bonds11

About 1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol

1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol (PubChem CID 177368285) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol.

Molecular Properties

Compound Name1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol
PubChem CID177368285
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol
SMILESCCc1ccccc1C(C)(O)NCCCCNCCCN
InChIInChI=1S/C17H31N3O/c1-3-15-9-4-5-10-16(15)17(2,21)20-14-7-6-12-19-13-8-11-18/h4-5,9-10,19-21H,3,6-8,11-14,18H2,1-2H3
InChIKeyRRNURSXRYMWEGM-UHFFFAOYSA-N
XLogP1.72
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-phenylethanol
CID 177368261
N,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone
CID 177368272
2-(2-ethylphenyl)propan-2-ol
CID 11958936
amino-(2-ethylphenyl)methanediol
CID 174590364
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-phenylacetamide
CID 71541381
1-tert-butyl-2-ethylbenzene;hydrogen peroxide
CID 88799251
N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine
CID 115201470
N-[2-(2,6-diethylanilino)ethyl]-N'-(2,6-diethylphenyl)propane-1,3-diamine
CID 18441585
1-ethyl-2-(2-methylbutan-2-yl)benzene;methanamine;methane
CID 143578858
3-(2-tert-butylphenyl)propan-1-amine
CID 84772141
5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid
CID 177368275
4-[(2-ethylphenyl)methylamino]butan-1-ol
CID 64680949

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol?
The IUPAC name of 1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol (CID 177368285) is 1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol.
What is the SMILES notation for 1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol?
The canonical SMILES for 1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol is CCc1ccccc1C(C)(O)NCCCCNCCCN.
What is the InChIKey of 1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol?
The InChIKey is RRNURSXRYMWEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-3-15-9-4-5-10-16(15)17(2,21)20-14-7-6-12-19-13-8-11-18/h4-5,9-10,19-21H,3,6-8,11-14,18H2,1-2H3.
What are the key properties of 1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol?
1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol has a molecular weight of 293.45 g/mol, XLogP of 1.72, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol is sourced from PubChem (CID 177368285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).