N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol

C28H43BN2O7 — CID 157344058

IUPACN-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol
SMILESCB(O)N(CCCO)CC1CCc2ccc(O)cc2O1.COc1ccc2c(c1)OC(CNCCCO)CC2
InChIInChI=1S/C14H22BNO4.C14H21NO3/c1-15(19)16(7-2-8-17)10-13-6-4-11-3-5-12(18)9-14(11)20-13;1-17-12-5-3-11-4-6-13(18-14(11)9-12)10-15-7-2-8-16/h3,5,9,13,17-19H,2,4,6-8,10H2,1H3;3,5,9,13,15-16H,2,4,6-8,10H2,1H3
InChIKeyBGSZHJBSXXFJLI-UHFFFAOYSA-N
MW530.47 g/mol
LogP2.24
Rot. Bonds12

About N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol

N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol (PubChem CID 157344058) has the molecular formula C28H43BN2O7 and a molecular weight of 530.47 g/mol. Its IUPAC name is N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol.

Molecular Properties

Compound NameN-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol
PubChem CID157344058
Molecular FormulaC28H43BN2O7
Molecular Weight530.47 g/mol
Exact Mass530.32
IUPAC NameN-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol
SMILESCB(O)N(CCCO)CC1CCc2ccc(O)cc2O1.COc1ccc2c(c1)OC(CNCCCO)CC2
InChIInChI=1S/C14H22BNO4.C14H21NO3/c1-15(19)16(7-2-8-17)10-13-6-4-11-3-5-12(18)9-14(11)20-13;1-17-12-5-3-11-4-6-13(18-14(11)9-12)10-15-7-2-8-16/h3,5,9,13,17-19H,2,4,6-8,10H2,1H3;3,5,9,13,15-16H,2,4,6-8,10H2,1H3
InChIKeyBGSZHJBSXXFJLI-UHFFFAOYSA-N
XLogP2.24
TPSA123.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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ethene;2-(ethylaminomethyl)-3,4-dihydro-2H-chromen-7-amine;propan-1-ol
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Frequently Asked Questions

What is the IUPAC name of N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol?
The IUPAC name of N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol (CID 157344058) is N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol.
What is the SMILES notation for N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol?
The canonical SMILES for N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol is CB(O)N(CCCO)CC1CCc2ccc(O)cc2O1.COc1ccc2c(c1)OC(CNCCCO)CC2.
What is the InChIKey of N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol?
The InChIKey is BGSZHJBSXXFJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO4.C14H21NO3/c1-15(19)16(7-2-8-17)10-13-6-4-11-3-5-12(18)9-14(11)20-13;1-17-12-5-3-11-4-6-13(18-14(11)9-12)10-15-7-2-8-16/h3,5,9,13,17-19H,2,4,6-8,10H2,1H3;3,5,9,13,15-16H,2,4,6-8,10H2,1H3.
What are the key properties of N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol?
N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol has a molecular weight of 530.47 g/mol, XLogP of 2.24, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol is sourced from PubChem (CID 157344058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).