[(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane

C21H31BN2O2 — CID 157115587

IUPAC[(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane
SMILESC.CCc1ccc(B(OC(=O)C(N)CCCCN)c2ccccc2)cc1
InChIInChI=1S/C20H27BN2O2.CH4/c1-2-16-11-13-18(14-12-16)21(17-8-4-3-5-9-17)25-20(24)19(23)10-6-7-15-22;/h3-5,8-9,11-14,19H,2,6-7,10,15,22-23H2,1H3;1H4
InChIKeyAHJBHTZQBUJAKR-UHFFFAOYSA-N
MW354.30 g/mol
LogP1.99
Rot. Bonds9

About [(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane

[(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane (PubChem CID 157115587) has the molecular formula C21H31BN2O2 and a molecular weight of 354.30 g/mol. Its IUPAC name is [(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane.

Molecular Properties

Compound Name[(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane
PubChem CID157115587
Molecular FormulaC21H31BN2O2
Molecular Weight354.30 g/mol
Exact Mass354.25
IUPAC Name[(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane
SMILESC.CCc1ccc(B(OC(=O)C(N)CCCCN)c2ccccc2)cc1
InChIInChI=1S/C20H27BN2O2.CH4/c1-2-16-11-13-18(14-12-16)21(17-8-4-3-5-9-17)25-20(24)19(23)10-6-7-15-22;/h3-5,8-9,11-14,19H,2,6-7,10,15,22-23H2,1H3;1H4
InChIKeyAHJBHTZQBUJAKR-UHFFFAOYSA-N
XLogP1.99
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate
CID 58414196
[[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate
CID 59273393
2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine;methane
CID 162089768
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
CID 91045308
[(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate
CID 59273412
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
methyl 2-amino-6-phenylhexanoate
CID 76830671
[[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate
CID 58413974
5-(4-ethylphenoxy)-5-phenylpentan-1-amine
CID 118528023
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
ethyl (2R)-2,6-diaminohexanoate
CID 7018921

Frequently Asked Questions

What is the IUPAC name of [(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane?
The IUPAC name of [(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane (CID 157115587) is [(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane.
What is the SMILES notation for [(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane?
The canonical SMILES for [(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane is C.CCc1ccc(B(OC(=O)C(N)CCCCN)c2ccccc2)cc1.
What is the InChIKey of [(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane?
The InChIKey is AHJBHTZQBUJAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN2O2.CH4/c1-2-16-11-13-18(14-12-16)21(17-8-4-3-5-9-17)25-20(24)19(23)10-6-7-15-22;/h3-5,8-9,11-14,19H,2,6-7,10,15,22-23H2,1H3;1H4.
What are the key properties of [(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane?
[(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane has a molecular weight of 354.30 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane is sourced from PubChem (CID 157115587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).