7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid

C16H25NO4 — CID 3304910

IUPAC7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNCC(O)COc1ccccc1
InChIInChI=1S/C16H25NO4/c18-14(13-21-15-8-4-3-5-9-15)12-17-11-7-2-1-6-10-16(19)20/h3-5,8-9,14,17-18H,1-2,6-7,10-13H2,(H,19,20)
InChIKeyZNJXSUANWRXTIR-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.05
Rot. Bonds12

About 7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid

7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid (PubChem CID 3304910) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
PubChem CID3304910
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNCC(O)COc1ccccc1
InChIInChI=1S/C16H25NO4/c18-14(13-21-15-8-4-3-5-9-15)12-17-11-7-2-1-6-10-16(19)20/h3-5,8-9,14,17-18H,1-2,6-7,10-13H2,(H,19,20)
InChIKeyZNJXSUANWRXTIR-UHFFFAOYSA-N
XLogP2.05
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
5-[(2-hydroxy-3-phenoxypropyl)amino]-2-methylpentan-1-ol
CID 106160109
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-2-phenoxyacetamide;oxalic acid
CID 13030874
3-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl 2-phenoxyacetate
CID 67677147
(2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid
CID 40548603
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
(2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 2089097
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
9-phenoxynonanoic acid
CID 15887638

Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid?
The IUPAC name of 7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid (CID 3304910) is 7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid?
The canonical SMILES for 7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid is O=C(O)CCCCCCNCC(O)COc1ccccc1.
What is the InChIKey of 7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid?
The InChIKey is ZNJXSUANWRXTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c18-14(13-21-15-8-4-3-5-9-15)12-17-11-7-2-1-6-10-16(19)20/h3-5,8-9,14,17-18H,1-2,6-7,10-13H2,(H,19,20).
What are the key properties of 7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid?
7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.05, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid is sourced from PubChem (CID 3304910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).