3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol

C13H22N2O — CID 104861799

IUPAC3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol
SMILESCCN(CCCO)c1ccc([C@@H](C)N)cc1
InChIInChI=1S/C13H22N2O/c1-3-15(9-4-10-16)13-7-5-12(6-8-13)11(2)14/h5-8,11,16H,3-4,9-10,14H2,1-2H3/t11-/m1/s1
InChIKeyCECNXKRZPBPHLJ-LLVKDONJSA-N
MW222.33 g/mol
LogP1.91
Rot. Bonds6

About 3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol

3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol (PubChem CID 104861799) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol
PubChem CID104861799
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol
SMILESCCN(CCCO)c1ccc([C@@H](C)N)cc1
InChIInChI=1S/C13H22N2O/c1-3-15(9-4-10-16)13-7-5-12(6-8-13)11(2)14/h5-8,11,16H,3-4,9-10,14H2,1-2H3/t11-/m1/s1
InChIKeyCECNXKRZPBPHLJ-LLVKDONJSA-N
XLogP1.91
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102994146
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CID 43268863
3-[4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoroanilino]propan-1-ol
CID 104861804
(1S)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
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4-[(1R)-1-aminoethyl]-N-ethyl-N-(2-methylbutyl)aniline
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3-[N-ethyl-4-(trifluoromethyl)anilino]propan-1-ol
CID 113468933
3-[4-[bis(3-hydroxypropyl)amino]-N-(3-hydroxypropyl)anilino]propan-1-ol
CID 67533016
2-[4-[(1R)-1-aminoethyl]-N-pentan-3-ylanilino]ethanol
CID 55188530
6-(N-ethyl-4-fluoroanilino)hexan-1-ol
CID 103738482
3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile
CID 54988524
4-(1-aminoethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)aniline
CID 54984969
N'-ethyl-N'-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 28772434

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol?
The IUPAC name of 3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol (CID 104861799) is 3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol.
What is the SMILES notation for 3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol?
The canonical SMILES for 3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol is CCN(CCCO)c1ccc([C@@H](C)N)cc1.
What is the InChIKey of 3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol?
The InChIKey is CECNXKRZPBPHLJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-15(9-4-10-16)13-7-5-12(6-8-13)11(2)14/h5-8,11,16H,3-4,9-10,14H2,1-2H3/t11-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol?
3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol has a molecular weight of 222.33 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol is sourced from PubChem (CID 104861799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).