(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride

C17H29BClNO3 — CID 168920113

IUPAC(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride
SMILESCOc1ccc(CCC[C@H](N)B2OC(C)(C)C(C)(C)O2)cc1.Cl
InChIInChI=1S/C17H28BNO3.ClH/c1-16(2)17(3,4)22-18(21-16)15(19)8-6-7-13-9-11-14(20-5)12-10-13;/h9-12,15H,6-8,19H2,1-5H3;1H/t15-;/m0./s1
InChIKeyDHSKEJZSLVFSIX-RSAXXLAASA-N
MW341.69 g/mol
LogP3.40
Rot. Bonds6

About (1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride

(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride (PubChem CID 168920113) has the molecular formula C17H29BClNO3 and a molecular weight of 341.69 g/mol. Its IUPAC name is (1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride
PubChem CID168920113
Molecular FormulaC17H29BClNO3
Molecular Weight341.69 g/mol
Exact Mass341.19
IUPAC Name(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride
SMILESCOc1ccc(CCC[C@H](N)B2OC(C)(C)C(C)(C)O2)cc1.Cl
InChIInChI=1S/C17H28BNO3.ClH/c1-16(2)17(3,4)22-18(21-16)15(19)8-6-7-13-9-11-14(20-5)12-10-13;/h9-12,15H,6-8,19H2,1-5H3;1H/t15-;/m0./s1
InChIKeyDHSKEJZSLVFSIX-RSAXXLAASA-N
XLogP3.40
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.69
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane
CID 154585596
6-(4-methoxyphenyl)hex-1-yn-3-amine;hydrochloride
CID 86602816
(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142595987
2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102424460
(S)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
6-(4-methoxyphenyl)-2-methylhexan-3-amine
CID 83932077
3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 3029814
4-(4-methoxyphenyl)butan-1-amine;hydrochloride
CID 22715047
(2R)-2-amino-N-[(1R)-4-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide
CID 168920134
8-(4-methoxyphenyl)octan-4-amine
CID 65442846
4,4,5,5-tetramethyl-2-(5-phenylpentan-2-yl)-1,3,2-dioxaborolane
CID 165350697
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
CID 168920040

Frequently Asked Questions

What is the IUPAC name of (1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride?
The IUPAC name of (1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride (CID 168920113) is (1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride?
The canonical SMILES for (1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride is COc1ccc(CCC[C@H](N)B2OC(C)(C)C(C)(C)O2)cc1.Cl.
What is the InChIKey of (1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride?
The InChIKey is DHSKEJZSLVFSIX-RSAXXLAASA-N. The full InChI is InChI=1S/C17H28BNO3.ClH/c1-16(2)17(3,4)22-18(21-16)15(19)8-6-7-13-9-11-14(20-5)12-10-13;/h9-12,15H,6-8,19H2,1-5H3;1H/t15-;/m0./s1.
What are the key properties of (1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride?
(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride has a molecular weight of 341.69 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride is sourced from PubChem (CID 168920113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).