3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine

C22H30BBrN2O2 — CID 166447170

IUPAC3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine
SMILESCN(C)CCC(c1ccc(Br)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C22H30BBrN2O2/c1-21(2)22(3,4)28-23(27-21)17-9-12-20(25-15-17)19(13-14-26(5)6)16-7-10-18(24)11-8-16/h7-12,15,19H,13-14H2,1-6H3
InChIKeyHKBPPOCLTOXHPH-UHFFFAOYSA-N
MW445.21 g/mol
LogP4.23
Rot. Bonds6

About 3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine

3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine (PubChem CID 166447170) has the molecular formula C22H30BBrN2O2 and a molecular weight of 445.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine
PubChem CID166447170
Molecular FormulaC22H30BBrN2O2
Molecular Weight445.21 g/mol
Exact Mass444.16
IUPAC Name3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine
SMILESCN(C)CCC(c1ccc(Br)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C22H30BBrN2O2/c1-21(2)22(3,4)28-23(27-21)17-9-12-20(25-15-17)19(13-14-26(5)6)16-7-10-18(24)11-8-16/h7-12,15,19H,13-14H2,1-6H3
InChIKeyHKBPPOCLTOXHPH-UHFFFAOYSA-N
XLogP4.23
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.21
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Brompheniramine
CID 6834
Zimelidine
CID 5365247
(+-)-Brompheniramine maleate
CID 5281067
Dexbrompheniramine
CID 16960
(+)-Brompheniramine Maleate
CID 6433334
Zimelidine Dihydrochloride
CID 6436006
Zimeldine hydrochloride
CID 6420041
2-(4-Bromophenyl)-5-pentylpyridine
CID 3092175
2-(4-Bromophenyl)-5-butylpyridine
CID 3126214
(2E)-3-(4-Bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-2-propen-1-amine
CID 5458656
2-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridinium
CID 5926345
(-)-Brompheniramine
CID 6328079

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine?
The IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine (CID 166447170) is 3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine.
What is the SMILES notation for 3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine?
The canonical SMILES for 3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine is CN(C)CCC(c1ccc(Br)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine?
The InChIKey is HKBPPOCLTOXHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BBrN2O2/c1-21(2)22(3,4)28-23(27-21)17-9-12-20(25-15-17)19(13-14-26(5)6)16-7-10-18(24)11-8-16/h7-12,15,19H,13-14H2,1-6H3.
What are the key properties of 3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine?
3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine has a molecular weight of 445.21 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine is sourced from PubChem (CID 166447170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).