2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine

C21H32BNO2 — CID 142596624

IUPAC2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESCC(C)C12CC3CC(C3(C)C)[C@]1(C)OB(C(N)Cc1ccccc1)O2
InChIInChI=1S/C21H32BNO2/c1-14(2)21-13-16-12-17(19(16,3)4)20(21,5)24-22(25-21)18(23)11-15-9-7-6-8-10-15/h6-10,14,16-18H,11-13,23H2,1-5H3/t16?,17?,18?,20-,21?/m0/s1
InChIKeyYZESFLABNNSQPF-WYGOJCFESA-N
MW341.30 g/mol
LogP3.85
Rot. Bonds4

About 2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine

2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (PubChem CID 142596624) has the molecular formula C21H32BNO2 and a molecular weight of 341.30 g/mol. Its IUPAC name is 2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.

Molecular Properties

Compound Name2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
PubChem CID142596624
Molecular FormulaC21H32BNO2
Molecular Weight341.30 g/mol
Exact Mass341.25
IUPAC Name2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESCC(C)C12CC3CC(C3(C)C)[C@]1(C)OB(C(N)Cc1ccccc1)O2
InChIInChI=1S/C21H32BNO2/c1-14(2)21-13-16-12-17(19(16,3)4)20(21,5)24-22(25-21)18(23)11-15-9-7-6-8-10-15/h6-10,14,16-18H,11-13,23H2,1-5H3/t16?,17?,18?,20-,21?/m0/s1
InChIKeyYZESFLABNNSQPF-WYGOJCFESA-N
XLogP3.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 53.85
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)-2-phenyl-1-[(1R,2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 122130654
2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 57358170
(1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142596376
methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142596368
3-phenyl-1-[(1S,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 164889520
(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 138393824
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide
CID 53354421
(2S)-2-amino-3-phenyl-N-[(2R)-2-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]propanamide
CID 71562983
2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 140861701
2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one
CID 159474852
(S)-phenyl-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 71773542
(S)-phenyl-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 122130235

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The IUPAC name of 2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (CID 142596624) is 2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.
What is the SMILES notation for 2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The canonical SMILES for 2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is CC(C)C12CC3CC(C3(C)C)[C@]1(C)OB(C(N)Cc1ccccc1)O2.
What is the InChIKey of 2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The InChIKey is YZESFLABNNSQPF-WYGOJCFESA-N. The full InChI is InChI=1S/C21H32BNO2/c1-14(2)21-13-16-12-17(19(16,3)4)20(21,5)24-22(25-21)18(23)11-15-9-7-6-8-10-15/h6-10,14,16-18H,11-13,23H2,1-5H3/t16?,17?,18?,20-,21?/m0/s1.
What are the key properties of 2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine has a molecular weight of 341.30 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is sourced from PubChem (CID 142596624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).