3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol

C14H23NO2 — CID 104930422

IUPAC3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1ccc([C@H](C)N)cc1
InChIInChI=1S/C14H23NO2/c1-4-14(16,5-2)10-17-13-8-6-12(7-9-13)11(3)15/h6-9,11,16H,4-5,10,15H2,1-3H3/t11-/m0/s1
InChIKeyQLPPYSPDKOMODX-NSHDSACASA-N
MW237.34 g/mol
LogP2.64
Rot. Bonds6

About 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol

3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol (PubChem CID 104930422) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol
PubChem CID104930422
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1ccc([C@H](C)N)cc1
InChIInChI=1S/C14H23NO2/c1-4-14(16,5-2)10-17-13-8-6-12(7-9-13)11(3)15/h6-9,11,16H,4-5,10,15H2,1-3H3/t11-/m0/s1
InChIKeyQLPPYSPDKOMODX-NSHDSACASA-N
XLogP2.64
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(1S)-1-aminoethyl]phenoxy]-N,N,2-trimethylpropan-2-amine
CID 79680323
3-[[4-(trifluoromethoxy)phenoxy]methyl]pentan-3-ol
CID 115919540
3-[(4-phenylphenoxy)methyl]pentan-3-ol
CID 114496033
1-[4-[(1S)-1-aminopropyl]phenoxy]-2-methylbutan-2-ol
CID 104930453
3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol
CID 114491976
3-[[3-(1-hydroxyethyl)phenoxy]methyl]pentan-3-ol
CID 114494412
3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900014
(1R)-1-(4-prop-2-enoxyphenyl)ethanamine
CID 63367601
(1S)-1-[4-(2-fluoroethoxy)phenyl]ethanamine
CID 80699771
(1R)-1-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethanamine
CID 79009249
(1R)-1-[4-[(4-ethylphenyl)methoxy]phenyl]ethanamine
CID 63367548
1-[4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 43189064

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol?
The IUPAC name of 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol (CID 104930422) is 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol?
The canonical SMILES for 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol is CCC(O)(CC)COc1ccc([C@H](C)N)cc1.
What is the InChIKey of 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol?
The InChIKey is QLPPYSPDKOMODX-NSHDSACASA-N. The full InChI is InChI=1S/C14H23NO2/c1-4-14(16,5-2)10-17-13-8-6-12(7-9-13)11(3)15/h6-9,11,16H,4-5,10,15H2,1-3H3/t11-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol?
3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol has a molecular weight of 237.34 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol is sourced from PubChem (CID 104930422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).