(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine

C15H24BN3O2 — CID 74789351

IUPAC(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine
SMILESCC1(C)OB(/C=C/c2cc([C@H](N)CN)ccn2)OC1(C)C
InChIInChI=1S/C15H24BN3O2/c1-14(2)15(3,4)21-16(20-14)7-5-12-9-11(6-8-19-12)13(18)10-17/h5-9,13H,10,17-18H2,1-4H3/b7-5+/t13-/m1/s1
InChIKeyFKTOBRVPQFAWHD-VUDGCMKMSA-N
MW289.19 g/mol
LogP1.68
Rot. Bonds4

About (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine

(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine (PubChem CID 74789351) has the molecular formula C15H24BN3O2 and a molecular weight of 289.19 g/mol. Its IUPAC name is (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine
PubChem CID74789351
Molecular FormulaC15H24BN3O2
Molecular Weight289.19 g/mol
Exact Mass289.20
IUPAC Name(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine
SMILESCC1(C)OB(/C=C/c2cc([C@H](N)CN)ccn2)OC1(C)C
InChIInChI=1S/C15H24BN3O2/c1-14(2)15(3,4)21-16(20-14)7-5-12-9-11(6-8-19-12)13(18)10-17/h5-9,13H,10,17-18H2,1-4H3/b7-5+/t13-/m1/s1
InChIKeyFKTOBRVPQFAWHD-VUDGCMKMSA-N
XLogP1.68
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethanamine
CID 74788736
(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine
CID 74789346
4-(chloromethyl)-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74789366
4-propyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416755
4-(methoxymethyl)-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74890692
(2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol
CID 74789155
2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine
CID 74788972
5-propyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416758
[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]methanamine
CID 57416797
2,3-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416557
6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine
CID 57416716
(1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine
CID 74890208

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine?
The IUPAC name of (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine (CID 74789351) is (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine?
The canonical SMILES for (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine is CC1(C)OB(/C=C/c2cc([C@H](N)CN)ccn2)OC1(C)C.
What is the InChIKey of (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine?
The InChIKey is FKTOBRVPQFAWHD-VUDGCMKMSA-N. The full InChI is InChI=1S/C15H24BN3O2/c1-14(2)15(3,4)21-16(20-14)7-5-12-9-11(6-8-19-12)13(18)10-17/h5-9,13H,10,17-18H2,1-4H3/b7-5+/t13-/m1/s1.
What are the key properties of (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine?
(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine has a molecular weight of 289.19 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 74789351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).