(5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene

C21H33BN2O2 — CID 145219499

IUPAC(5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene
SMILESCC(N)(CN)CCCCB(O)O.c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C14H14.C7H19BN2O2/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-7(10,6-9)4-2-3-5-8(11)12/h1-10H,11-12H2;11-12H,2-6,9-10H2,1H3
InChIKeyIJLWFIWUYLPPOA-UHFFFAOYSA-N
MW356.32 g/mol
LogP2.78
Rot. Bonds9

About (5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene

(5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene (PubChem CID 145219499) has the molecular formula C21H33BN2O2 and a molecular weight of 356.32 g/mol. Its IUPAC name is (5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene.

Molecular Properties

Compound Name(5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene
PubChem CID145219499
Molecular FormulaC21H33BN2O2
Molecular Weight356.32 g/mol
Exact Mass356.26
IUPAC Name(5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene
SMILESCC(N)(CN)CCCCB(O)O.c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C14H14.C7H19BN2O2/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-7(10,6-9)4-2-3-5-8(11)12/h1-10H,11-12H2;11-12H,2-6,9-10H2,1H3
InChIKeyIJLWFIWUYLPPOA-UHFFFAOYSA-N
XLogP2.78
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-phenylheptan-3-amine
CID 121493813
2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride
CID 174680255
2-methyl-4-phenylmethoxybutane-1,2-diamine
CID 90114043
2-methyl-6-phenylhexan-2-ol
CID 12716611
2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid
CID 174692427
(5-amino-9-phenylnonyl)boronic acid;carbon dioxide
CID 158139635
27,27-dimethyloctacosylbenzene
CID 140589361
2,2-dimethylpropane;phenylmethanamine
CID 158787980
(3-hydroperoxy-3-methylbutyl)benzene
CID 12643770
3-(aminomethyl)-3-methyl-5-phenylpentanoic acid
CID 66097262
2,3-dimethylbutan-2-yloxy(2-phenylethyl)borinic acid
CID 123979251
benzene;2-phenylethylbenzene
CID 18982764

Frequently Asked Questions

What is the IUPAC name of (5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene?
The IUPAC name of (5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene (CID 145219499) is (5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene.
What is the SMILES notation for (5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene?
The canonical SMILES for (5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene is CC(N)(CN)CCCCB(O)O.c1ccc(CCc2ccccc2)cc1.
What is the InChIKey of (5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene?
The InChIKey is IJLWFIWUYLPPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14.C7H19BN2O2/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-7(10,6-9)4-2-3-5-8(11)12/h1-10H,11-12H2;11-12H,2-6,9-10H2,1H3.
What are the key properties of (5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene?
(5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene has a molecular weight of 356.32 g/mol, XLogP of 2.78, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene is sourced from PubChem (CID 145219499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).