4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol

C17H30N2O2 — CID 135181161

IUPAC4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol
SMILESCCCC(O)(CCC)COc1cccc(C[C@H](N)CN)c1
InChIInChI=1S/C17H30N2O2/c1-3-8-17(20,9-4-2)13-21-16-7-5-6-14(11-16)10-15(19)12-18/h5-7,11,15,20H,3-4,8-10,12-13,18-19H2,1-2H3/t15-/m0/s1
InChIKeyNPXFNZVLNQXVGD-HNNXBMFYSA-N
MW294.44 g/mol
LogP2.23
Rot. Bonds10

About 4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol

4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol (PubChem CID 135181161) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol.

Molecular Properties

Compound Name4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol
PubChem CID135181161
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol
SMILESCCCC(O)(CCC)COc1cccc(C[C@H](N)CN)c1
InChIInChI=1S/C17H30N2O2/c1-3-8-17(20,9-4-2)13-21-16-7-5-6-14(11-16)10-15(19)12-18/h5-7,11,15,20H,3-4,8-10,12-13,18-19H2,1-2H3/t15-/m0/s1
InChIKeyNPXFNZVLNQXVGD-HNNXBMFYSA-N
XLogP2.23
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol
CID 168838032
1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine
CID 54929405
4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol
CID 69097318
3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79621115
1-(3-ethoxyphenyl)pentan-2-amine
CID 84752930
methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
CID 79620949
1-amino-3-[3-(2-ethylbutoxy)phenyl]propan-2-ol
CID 67316817
1-[3-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036253
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
(2S)-1-(3-methoxyphenyl)pentan-2-amine
CID 89063549
1-[3-(3-methylbut-2-enoxy)phenyl]butan-2-amine
CID 54929170
3-[3-(2-methyl-2-propylpentoxy)phenyl]propan-1-amine
CID 143785905

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol?
The IUPAC name of 4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol (CID 135181161) is 4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol.
What is the SMILES notation for 4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol?
The canonical SMILES for 4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol is CCCC(O)(CCC)COc1cccc(C[C@H](N)CN)c1.
What is the InChIKey of 4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol?
The InChIKey is NPXFNZVLNQXVGD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-3-8-17(20,9-4-2)13-21-16-7-5-6-14(11-16)10-15(19)12-18/h5-7,11,15,20H,3-4,8-10,12-13,18-19H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol?
4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol has a molecular weight of 294.44 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol is sourced from PubChem (CID 135181161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).