(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine

C16H26BNO2 — CID 168919733

IUPAC(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
SMILESCC1(C)OB([C@H](N)CCCc2ccccc2)OC1(C)C
InChIInChI=1S/C16H26BNO2/c1-15(2)16(3,4)20-17(19-15)14(18)12-8-11-13-9-6-5-7-10-13/h5-7,9-10,14H,8,11-12,18H2,1-4H3/t14-/m1/s1
InChIKeyGJTZPCXCTOQSKW-CQSZACIVSA-N
MW275.20 g/mol
LogP2.97
Rot. Bonds5

About (1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine

(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine (PubChem CID 168919733) has the molecular formula C16H26BNO2 and a molecular weight of 275.20 g/mol. Its IUPAC name is (1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine.

Molecular Properties

Compound Name(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
PubChem CID168919733
Molecular FormulaC16H26BNO2
Molecular Weight275.20 g/mol
Exact Mass275.21
IUPAC Name(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
SMILESCC1(C)OB([C@H](N)CCCc2ccccc2)OC1(C)C
InChIInChI=1S/C16H26BNO2/c1-15(2)16(3,4)20-17(19-15)14(18)12-8-11-13-9-6-5-7-10-13/h5-7,9-10,14H,8,11-12,18H2,1-4H3/t14-/m1/s1
InChIKeyGJTZPCXCTOQSKW-CQSZACIVSA-N
XLogP2.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142595987
4,4,5,5-tetramethyl-2-(5-phenylpentan-2-yl)-1,3,2-dioxaborolane
CID 165350697
(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride
CID 168920113
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
CID 168920040
(3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide
CID 177297164
methoxy-dimethyl-[(1S)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]silane
CID 154719088
(2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride
CID 168920260
4,4,5,5-tetramethyl-2-[(3R)-5-phenylpent-1-en-3-yl]-1,3,2-dioxaborolane
CID 102582096
4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane
CID 101377681
(2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride
CID 174051976
2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139593259
N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide
CID 164574478

Frequently Asked Questions

What is the IUPAC name of (1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine?
The IUPAC name of (1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine (CID 168919733) is (1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine.
What is the SMILES notation for (1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine?
The canonical SMILES for (1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine is CC1(C)OB([C@H](N)CCCc2ccccc2)OC1(C)C.
What is the InChIKey of (1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine?
The InChIKey is GJTZPCXCTOQSKW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H26BNO2/c1-15(2)16(3,4)20-17(19-15)14(18)12-8-11-13-9-6-5-7-10-13/h5-7,9-10,14H,8,11-12,18H2,1-4H3/t14-/m1/s1.
What are the key properties of (1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine?
(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine has a molecular weight of 275.20 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine is sourced from PubChem (CID 168919733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).