1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol

C16H28N2O3 — CID 81395520

IUPAC1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol
SMILESCCCCOCCOCC(O)CN[C@@H](C)c1ccncc1
InChIInChI=1S/C16H28N2O3/c1-3-4-9-20-10-11-21-13-16(19)12-18-14(2)15-5-7-17-8-6-15/h5-8,14,16,18-19H,3-4,9-13H2,1-2H3/t14-,16?/m0/s1
InChIKeyIXLCSEFFEYKPLQ-LBAUFKAWSA-N
MW296.41 g/mol
LogP1.93
Rot. Bonds12

About 1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol

1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol (PubChem CID 81395520) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol
PubChem CID81395520
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol
SMILESCCCCOCCOCC(O)CN[C@@H](C)c1ccncc1
InChIInChI=1S/C16H28N2O3/c1-3-4-9-20-10-11-21-13-16(19)12-18-14(2)15-5-7-17-8-6-15/h5-8,14,16,18-19H,3-4,9-13H2,1-2H3/t14-,16?/m0/s1
InChIKeyIXLCSEFFEYKPLQ-LBAUFKAWSA-N
XLogP1.93
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(1-pyridin-4-ylethylamino)butan-2-ol
CID 75444116
1-(4-bromophenoxy)-3-(1-pyridin-4-ylethylamino)propan-2-ol
CID 60632771
1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol
CID 61474085
1-(4-methylcyclohexyl)oxy-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol
CID 81393883
1-(2-ethoxyethoxy)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propan-2-ol
CID 81348053
1-cyclohexyloxy-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol
CID 81409866
3-(2-methoxyethoxy)-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 28720895
1-(2-butoxyethoxy)-3-(3-ethylpentan-2-ylamino)propan-2-ol
CID 63838472
3-methyl-1-(1-pyridin-4-ylethylamino)pentan-2-ol
CID 115880427
3-ethoxy-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 7273097
1-hexoxy-3-(pyridin-4-ylmethylamino)propan-2-ol
CID 60633945
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
CID 81356129

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol?
The IUPAC name of 1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol (CID 81395520) is 1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol.
What is the SMILES notation for 1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol?
The canonical SMILES for 1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol is CCCCOCCOCC(O)CN[C@@H](C)c1ccncc1.
What is the InChIKey of 1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol?
The InChIKey is IXLCSEFFEYKPLQ-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-4-9-20-10-11-21-13-16(19)12-18-14(2)15-5-7-17-8-6-15/h5-8,14,16,18-19H,3-4,9-13H2,1-2H3/t14-,16?/m0/s1.
What are the key properties of 1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol?
1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol has a molecular weight of 296.41 g/mol, XLogP of 1.93, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol is sourced from PubChem (CID 81395520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).