2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol

C14H31NO3 — CID 106255675

IUPAC2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol
SMILESCCOC(CCNCC(CC)(CC)CO)OCC
InChIInChI=1S/C14H31NO3/c1-5-14(6-2,12-16)11-15-10-9-13(17-7-3)18-8-4/h13,15-16H,5-12H2,1-4H3
InChIKeySDDZOYVLFBFKLI-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.16
Rot. Bonds12

About 2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol

2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol (PubChem CID 106255675) has the molecular formula C14H31NO3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol
PubChem CID106255675
Molecular FormulaC14H31NO3
Molecular Weight261.41 g/mol
Exact Mass261.23
IUPAC Name2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol
SMILESCCOC(CCNCC(CC)(CC)CO)OCC
InChIInChI=1S/C14H31NO3/c1-5-14(6-2,12-16)11-15-10-9-13(17-7-3)18-8-4/h13,15-16H,5-12H2,1-4H3
InChIKeySDDZOYVLFBFKLI-UHFFFAOYSA-N
XLogP2.16
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
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

N-(3,3-diethoxypropyl)-3,3-diethoxypropan-1-amine
CID 88541962
2-ethyl-2-[(nonylamino)methyl]butan-1-ol
CID 114164917
ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate
CID 81418963
3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile
CID 81413168
2-ethyl-2-[(3-propoxypropylamino)methyl]butan-1-ol
CID 82942000
3,3-diethoxy-N-prop-2-ynylpropan-1-amine
CID 81093552
N-(2,2-difluoroethyl)-3,3-diethoxypropan-1-amine
CID 115406800
2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butan-1-ol
CID 81419359
N,N-diethyl-3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanamide
CID 81419108
2-[[(3-ethoxy-2-hydroxypropyl)amino]methyl]-2-ethylbutan-1-ol
CID 106256034
N-(cyclopentylmethyl)-3,3-diethoxypropan-1-amine
CID 81094479
2-ethyl-2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]butan-1-ol
CID 81418454

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol (CID 106255675) is 2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol is CCOC(CCNCC(CC)(CC)CO)OCC.
What is the InChIKey of 2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol?
The InChIKey is SDDZOYVLFBFKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO3/c1-5-14(6-2,12-16)11-15-10-9-13(17-7-3)18-8-4/h13,15-16H,5-12H2,1-4H3.
What are the key properties of 2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol?
2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol has a molecular weight of 261.41 g/mol, XLogP of 2.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 106255675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).