[4-[4-(dimethylamino)butyl]phenyl]boronic acid

C12H20BNO2 — CID 71307608

IUPAC[4-[4-(dimethylamino)butyl]phenyl]boronic acid
SMILESCN(C)CCCCc1ccc(B(O)O)cc1
InChIInChI=1S/C12H20BNO2/c1-14(2)10-4-3-5-11-6-8-12(9-7-11)13(15)16/h6-9,15-16H,3-5,10H2,1-2H3
InChIKeySDZAJVZZRHRXAF-UHFFFAOYSA-N
MW221.11 g/mol
LogP0.25
Rot. Bonds6

About [4-[4-(dimethylamino)butyl]phenyl]boronic acid

[4-[4-(dimethylamino)butyl]phenyl]boronic acid (PubChem CID 71307608) has the molecular formula C12H20BNO2 and a molecular weight of 221.11 g/mol. Its IUPAC name is [4-[4-(dimethylamino)butyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-(dimethylamino)butyl]phenyl]boronic acid
PubChem CID71307608
Molecular FormulaC12H20BNO2
Molecular Weight221.11 g/mol
Exact Mass221.16
IUPAC Name[4-[4-(dimethylamino)butyl]phenyl]boronic acid
SMILESCN(C)CCCCc1ccc(B(O)O)cc1
InChIInChI=1S/C12H20BNO2/c1-14(2)10-4-3-5-11-6-8-12(9-7-11)13(15)16/h6-9,15-16H,3-5,10H2,1-2H3
InChIKeySDZAJVZZRHRXAF-UHFFFAOYSA-N
XLogP0.25
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.11
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
CID 86093540
N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate
CID 173447958
[4-(3-bromopropyl)phenyl]boronic acid
CID 155897994
N,N-dimethyl-18-phenyloctadecan-1-amine;hydrochloride
CID 173450545
N,N-dimethyl-9-phenylnonan-1-amine;hydrochloride
CID 173027256
N,N-dimethyl-7-phenylheptan-1-amine;hydrate
CID 173447731
4-(4-ethynylphenyl)-N,N-dimethylbutan-1-amine
CID 139494263
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957
[4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid
CID 59872616
17-(4-ethenylphenyl)-N,N-dimethylheptadecan-1-amine
CID 178066852
[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
CID 68783133
[4-[7-(dimethylamino)heptyl]phenyl]-(4-fluorophenyl)methanone
CID 19883676

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethylamino)butyl]phenyl]boronic acid?
The IUPAC name of [4-[4-(dimethylamino)butyl]phenyl]boronic acid (CID 71307608) is [4-[4-(dimethylamino)butyl]phenyl]boronic acid.
What is the SMILES notation for [4-[4-(dimethylamino)butyl]phenyl]boronic acid?
The canonical SMILES for [4-[4-(dimethylamino)butyl]phenyl]boronic acid is CN(C)CCCCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[4-(dimethylamino)butyl]phenyl]boronic acid?
The InChIKey is SDZAJVZZRHRXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO2/c1-14(2)10-4-3-5-11-6-8-12(9-7-11)13(15)16/h6-9,15-16H,3-5,10H2,1-2H3.
What are the key properties of [4-[4-(dimethylamino)butyl]phenyl]boronic acid?
[4-[4-(dimethylamino)butyl]phenyl]boronic acid has a molecular weight of 221.11 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethylamino)butyl]phenyl]boronic acid is sourced from PubChem (CID 71307608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).