CID 172583865

C17H25B2NO3 — CID 172583865

IUPAC—
SMILES[B]C([B])(O)NCCC(O)c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C17H25B2NO3/c18-17(19,22)20-10-9-16(21)14-7-4-8-15(11-14)23-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,20-22H,1-3,5-6,9-10,12H2
InChIKeyRQYBNSDZHGQIJV-UHFFFAOYSA-N
MW313.01 g/mol
LogP1.60
Rot. Bonds8

About CID 172583865

CID 172583865 (PubChem CID 172583865) has the molecular formula C17H25B2NO3 and a molecular weight of 313.01 g/mol.

Molecular Properties

Compound NameCID 172583865
PubChem CID172583865
Molecular FormulaC17H25B2NO3
Molecular Weight313.01 g/mol
Exact Mass313.20
IUPAC Name—
SMILES[B]C([B])(O)NCCC(O)c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C17H25B2NO3/c18-17(19,22)20-10-9-16(21)14-7-4-8-15(11-14)23-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,20-22H,1-3,5-6,9-10,12H2
InChIKeyRQYBNSDZHGQIJV-UHFFFAOYSA-N
XLogP1.60
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.01
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 172583864
CID 172583864
(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;ethane
CID 143785909
1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
CID 58097643
(1R)-1-[3-(cyclohexylmethoxy)phenyl]-5-iminohexan-1-ol
CID 157299159
(1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol
CID 58027593
cis-(1R,3S)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol
CID 25256210
1-[3-(cyclohexylmethoxy)phenyl]-3-iminobutan-1-ol
CID 87693184
(1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol
CID 130347435
(S)-[3-(cyclohexylmethoxy)phenyl]-[(2R)-oxiran-2-yl]methanol
CID 87354283
1-[3-(cyclopentylmethoxy)phenyl]ethanamine
CID 61344449
3-amino-1-[3-(oxan-3-ylmethoxy)phenyl]propan-1-ol
CID 123649469
3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol
CID 90405447

Frequently Asked Questions

What is the IUPAC name of CID 172583865?
The IUPAC name of CID 172583865 (CID 172583865) is not available.
What is the SMILES notation for CID 172583865?
The canonical SMILES for CID 172583865 is [B]C([B])(O)NCCC(O)c1cccc(OCC2CCCCC2)c1.
What is the InChIKey of CID 172583865?
The InChIKey is RQYBNSDZHGQIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25B2NO3/c18-17(19,22)20-10-9-16(21)14-7-4-8-15(11-14)23-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,20-22H,1-3,5-6,9-10,12H2.
What are the key properties of CID 172583865?
CID 172583865 has a molecular weight of 313.01 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172583865 is sourced from PubChem (CID 172583865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).