[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid

C14H20BNO2 — CID 64521021

IUPAC[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(CN(CC2CC2)C2CC2)cc1
InChIInChI=1S/C14H20BNO2/c17-15(18)13-5-3-12(4-6-13)10-16(14-7-8-14)9-11-1-2-11/h3-6,11,14,17-18H,1-2,7-10H2
InChIKeyRZLQGSOOENATJK-UHFFFAOYSA-N
MW245.13 g/mol
LogP0.74
Rot. Bonds6

About [4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid

[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid (PubChem CID 64521021) has the molecular formula C14H20BNO2 and a molecular weight of 245.13 g/mol. Its IUPAC name is [4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid
PubChem CID64521021
Molecular FormulaC14H20BNO2
Molecular Weight245.13 g/mol
Exact Mass245.16
IUPAC Name[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(CN(CC2CC2)C2CC2)cc1
InChIInChI=1S/C14H20BNO2/c17-15(18)13-5-3-12(4-6-13)10-16(14-7-8-14)9-11-1-2-11/h3-6,11,14,17-18H,1-2,7-10H2
InChIKeyRZLQGSOOENATJK-UHFFFAOYSA-N
XLogP0.74
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-N-[(4-trimethylsilylphenyl)methyl]cyclopropanamine
CID 103438455
3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 64521221
N-(cyclopropylmethyl)-N-[[4-[2-(propylamino)ethyl]phenyl]methyl]cyclopropanamine
CID 105347856
N-(azetidin-3-ylmethyl)-N-[(4-methylphenyl)methyl]cyclopropanamine
CID 159405748
N-[4-[[(4-aminocyclohexyl)-(cyclohexylmethyl)amino]methyl]phenyl]acetamide
CID 23853695
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetic acid;hydrochloride
CID 170903356
N-(cyclohexylmethyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]cyclopropanamine
CID 112840908
N-(cyclopropylmethyl)-N-[(3,4-dichlorophenyl)methyl]piperidin-4-amine
CID 58624329
N-benzyl-N-[[(3R)-pyrrolidin-3-yl]methyl]cyclopropanamine
CID 96555702
N-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 119930115
N-[(4-chlorophenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine;hydrochloride
CID 119930119
N-benzyl-N-[[(3R)-piperidin-3-yl]methyl]cyclopropanamine
CID 96555707

Frequently Asked Questions

What is the IUPAC name of [4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid (CID 64521021) is [4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid is OB(O)c1ccc(CN(CC2CC2)C2CC2)cc1.
What is the InChIKey of [4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid?
The InChIKey is RZLQGSOOENATJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO2/c17-15(18)13-5-3-12(4-6-13)10-16(14-7-8-14)9-11-1-2-11/h3-6,11,14,17-18H,1-2,7-10H2.
What are the key properties of [4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid?
[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid has a molecular weight of 245.13 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 64521021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).