[4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid

C16H25BN2O2 — CID 177314773

IUPAC[4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid
SMILESC=C(C)/C(=C\CC)NCCNCc1ccc(B(O)O)cc1
InChIInChI=1S/C16H25BN2O2/c1-4-5-16(13(2)3)19-11-10-18-12-14-6-8-15(9-7-14)17(20)21/h5-9,18-21H,2,4,10-12H2,1,3H3/b16-5+
InChIKeySHQGGKFPGVNBKA-FZSIALSZSA-N
MW288.20 g/mol
LogP0.92
Rot. Bonds9

About [4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid

[4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid (PubChem CID 177314773) has the molecular formula C16H25BN2O2 and a molecular weight of 288.20 g/mol. Its IUPAC name is [4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid
PubChem CID177314773
Molecular FormulaC16H25BN2O2
Molecular Weight288.20 g/mol
Exact Mass288.20
IUPAC Name[4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid
SMILESC=C(C)/C(=C\CC)NCCNCc1ccc(B(O)O)cc1
InChIInChI=1S/C16H25BN2O2/c1-4-5-16(13(2)3)19-11-10-18-12-14-6-8-15(9-7-14)17(20)21/h5-9,18-21H,2,4,10-12H2,1,3H3/b16-5+
InChIKeySHQGGKFPGVNBKA-FZSIALSZSA-N
XLogP0.92
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 50.92
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid
CID 87092460
[4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride
CID 73355711
4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid
CID 167281604
N-[2-[(4-bromophenyl)methylamino]ethyl]acetamide
CID 28684406
N-[2-[(4-phenylphenyl)methylamino]ethyl]acetamide
CID 28684450
N-[2-[[4-(2-phenylethyl)phenyl]methylamino]ethyl]acetamide
CID 11437928
(4-prop-2-enylphenyl)boronic acid
CID 21186363
[4-(2-methylbutyl)phenyl]boronic acid
CID 18754957
[4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid
CID 140890983
N-[2-(benzylamino)ethyl]propanamide
CID 54513126
N,N'-bis[(4-ethenylphenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 173235754
[4-(2-oxopropyl)phenyl]boronic acid
CID 74788275

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid (CID 177314773) is [4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid is C=C(C)/C(=C\CC)NCCNCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid?
The InChIKey is SHQGGKFPGVNBKA-FZSIALSZSA-N. The full InChI is InChI=1S/C16H25BN2O2/c1-4-5-16(13(2)3)19-11-10-18-12-14-6-8-15(9-7-14)17(20)21/h5-9,18-21H,2,4,10-12H2,1,3H3/b16-5+.
What are the key properties of [4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid?
[4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid has a molecular weight of 288.20 g/mol, XLogP of 0.92, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 177314773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).