3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol

C14H23NO3 — CID 82850377

IUPAC3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
SMILESCC(C)CNCc1ccc(OCC(O)CO)cc1
InChIInChI=1S/C14H23NO3/c1-11(2)7-15-8-12-3-5-14(6-4-12)18-10-13(17)9-16/h3-6,11,13,15-17H,7-10H2,1-2H3
InChIKeyFDCSIBYALSNJDW-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.16
Rot. Bonds8

About 3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol

3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol (PubChem CID 82850377) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
PubChem CID82850377
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
SMILESCC(C)CNCc1ccc(OCC(O)CO)cc1
InChIInChI=1S/C14H23NO3/c1-11(2)7-15-8-12-3-5-14(6-4-12)18-10-13(17)9-16/h3-6,11,13,15-17H,7-10H2,1-2H3
InChIKeyFDCSIBYALSNJDW-UHFFFAOYSA-N
XLogP1.16
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol
CID 113235681
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 961342
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291298
3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850259
2-methyl-N-[(4-propoxyphenyl)methyl]propan-1-amine
CID 28610770
3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
CID 82833768
3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol
CID 70897892
1-(4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 559347
1-[(4-ethoxyphenyl)methylamino]-4-methylpentan-2-ol
CID 103631774
(2R)-1-(4-chlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 39359453
3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]ethyl]phenoxy]propane-1,2-diol
CID 139630943

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol (CID 82850377) is 3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol is CC(C)CNCc1ccc(OCC(O)CO)cc1.
What is the InChIKey of 3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol?
The InChIKey is FDCSIBYALSNJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-11(2)7-15-8-12-3-5-14(6-4-12)18-10-13(17)9-16/h3-6,11,13,15-17H,7-10H2,1-2H3.
What are the key properties of 3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol?
3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol has a molecular weight of 253.34 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 82850377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).