3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol

C14H21Cl2NO3 — CID 82849323

IUPAC3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol
SMILESCC(C)(C)NCc1cc(Cl)cc(Cl)c1OCC(O)CO
InChIInChI=1S/C14H21Cl2NO3/c1-14(2,3)17-6-9-4-10(15)5-12(16)13(9)20-8-11(19)7-18/h4-5,11,17-19H,6-8H2,1-3H3
InChIKeyKARUOEYSPFUROK-UHFFFAOYSA-N
MW322.23 g/mol
LogP2.61
Rot. Bonds6

About 3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol

3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol (PubChem CID 82849323) has the molecular formula C14H21Cl2NO3 and a molecular weight of 322.23 g/mol. Its IUPAC name is 3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol
PubChem CID82849323
Molecular FormulaC14H21Cl2NO3
Molecular Weight322.23 g/mol
Exact Mass321.09
IUPAC Name3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol
SMILESCC(C)(C)NCc1cc(Cl)cc(Cl)c1OCC(O)CO
InChIInChI=1S/C14H21Cl2NO3/c1-14(2,3)17-6-9-4-10(15)5-12(16)13(9)20-8-11(19)7-18/h4-5,11,17-19H,6-8H2,1-3H3
InChIKeyKARUOEYSPFUROK-UHFFFAOYSA-N
XLogP2.61
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol with MolForge

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Related Compounds

N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717180
3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]-2-methylpropanamide
CID 63057958
4-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]butan-1-ol
CID 63057974
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17290026
2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]acetamide;hydrochloride
CID 6473566
methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate
CID 63058119
ethyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]acetate
CID 63057969
1-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 60889829
1-[2,4-dichloro-6-[(cyclopropylamino)methyl]phenoxy]-3-ethoxypropan-2-ol
CID 63933960
2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]butanamide
CID 63057973
1-[2,4-dichloro-6-(hydroxymethyl)phenoxy]propan-2-ol
CID 60884982
3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63902462

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol?
The IUPAC name of 3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol (CID 82849323) is 3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol is CC(C)(C)NCc1cc(Cl)cc(Cl)c1OCC(O)CO.
What is the InChIKey of 3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol?
The InChIKey is KARUOEYSPFUROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO3/c1-14(2,3)17-6-9-4-10(15)5-12(16)13(9)20-8-11(19)7-18/h4-5,11,17-19H,6-8H2,1-3H3.
What are the key properties of 3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol?
3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol has a molecular weight of 322.23 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol is sourced from PubChem (CID 82849323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).